NP-MRD: Showing NP-Card for 2,2-bis(3,3'-indolyl)-isocaproic acid (NP0003298)

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Record Information

Version

1.0

Created at

2020-12-09 00:32:52 UTC

Updated at

2021-07-15 16:46:03 UTC

NP-MRD ID

NP0003298

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2,2-bis(3,3'-indolyl)-isocaproic acid

Provided By

NPAtlas

Description

2,2-bis(3,3'-indolyl)-isocaproic acid is found in Escherichia coli. It was first documented in 2000 (PMID: 10843566). Based on a literature review very few articles have been published on 2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117463D          

 48 51  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242117463D          

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 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 17  9  1  0  0  0  0
 26 18  1  0  0  0  0
 17 12  1  0  0  0  0
 26 21  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  8 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003298

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C(C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)(C1=C([H])N([H])C2=C([H])C([H])=C([H])C([H])=C12)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O2/c1-14(2)11-22(21(25)26,17-12-23-19-9-5-3-7-15(17)19)18-13-24-20-10-6-4-8-16(18)20/h3-10,12-14,23-24H,11H2,1-2H3,(H,25,26)

> <INCHI_KEY>
WVXVAVCGGZLUNU-UHFFFAOYSA-N

> <FORMULA>
C22H22N2O2

> <MOLECULAR_WEIGHT>
346.43

> <EXACT_MASS>
346.168127956

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
37.95727803772664

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
5.217479070666666

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.740701737045509

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.644649812869954

> <JCHEM_POLAR_SURFACE_AREA>
68.88

> <JCHEM_REFRACTIVITY>
102.33920000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.57e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    1.9918    2.7668    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    3.0088    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    4.1414   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    1.7862    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    0.8246   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738    1.4110   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    1.0689   -1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    2.3369   -2.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -0.2332    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -0.3079    1.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299   -1.3697    2.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -2.0153    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -3.1233    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048   -3.5683   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -2.8763   -1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903   -1.7513   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -1.3037   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.1231   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.1927   -2.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -0.5511   -2.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -1.1062   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306   -1.9499   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -2.4123    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -2.0221    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -1.1707    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659   -0.7035   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205    3.6894    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    2.7443   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    1.9437    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    3.4325    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    4.1514   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    4.4033   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287    5.0815    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    2.1009    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    1.2508    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    2.2902   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    0.3850    2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778   -1.7067    2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -3.6964    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   -4.4641   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -3.1486   -2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -1.1775   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288    0.7545   -2.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -0.6582   -3.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -2.2509   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111   -3.0687    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -2.3531    2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -0.8990    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 17  9  1  0
 26 18  1  0
 17 12  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       1.992   2.767   0.044  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.630   3.009   0.697  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.014   4.141  -0.019  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.110   1.786   0.968  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.502   0.825  -0.072  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.374   1.411  -1.123  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.572   1.069  -1.205  0.00  0.00           O+0
HETATM    8  O   UNK     0      -0.926   2.337  -2.041  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.369  -0.233   0.566  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.734  -0.308   1.891  0.00  0.00           C+0
HETATM   11  N   UNK     0      -2.530  -1.370   2.081  0.00  0.00           N+0
HETATM   12  C   UNK     0      -2.712  -2.015   0.913  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.399  -3.123   0.505  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.405  -3.568  -0.800  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.692  -2.876  -1.744  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.990  -1.751  -1.351  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.982  -1.304  -0.049  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.643   0.123  -0.691  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.041   0.193  -2.032  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.133  -0.551  -2.154  0.00  0.00           N+0
HETATM   21  C   UNK     0       2.482  -1.106  -0.987  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.531  -1.950  -0.645  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.691  -2.412   0.639  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.789  -2.022   1.582  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.733  -1.171   1.232  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.566  -0.704  -0.046  0.00  0.00           C+0
HETATM   27  H   UNK     0       2.620   3.689   0.252  0.00  0.00           H+0
HETATM   28  H   UNK     0       1.918   2.744  -1.063  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.542   1.944   0.500  0.00  0.00           H+0
HETATM   30  H   UNK     0       0.959   3.433   1.721  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.111   4.151  -0.032  0.00  0.00           H+0
HETATM   32  H   UNK     0       0.466   4.403  -0.998  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.229   5.082   0.583  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.096   2.101   1.466  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.395   1.251   1.795  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.296   2.290  -2.979  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.419   0.385   2.637  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.978  -1.707   2.971  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.975  -3.696   1.228  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.968  -4.464  -1.094  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.639  -3.149  -2.785  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.409  -1.178  -2.072  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.529   0.755  -2.797  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.630  -0.658  -3.087  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.236  -2.251  -1.398  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.511  -3.069   0.895  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.860  -2.353   2.616  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.046  -0.899   1.986  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3    4   30                                             
CONECT    3    2   31   32   33                                             
CONECT    4    2    5   34   35                                             
CONECT    5    4    6    9   18                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   36                                                       
CONECT    9    5   10   17                                                  
CONECT   10    9   11   37                                                  
CONECT   11   10   12   38                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   14   39                                                  
CONECT   14   13   15   40                                                  
CONECT   15   14   16   41                                                  
CONECT   16   15   17   42                                                  
CONECT   17   16    9   12                                                  
CONECT   18    5   19   26                                                  
CONECT   19   18   20   43                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22   26                                                  
CONECT   22   21   23   45                                                  
CONECT   23   22   24   46                                                  
CONECT   24   23   25   47                                                  
CONECT   25   24   26   48                                                  
CONECT   26   25   18   21                                                  
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    8                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   13                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
    1.9918    2.7668    0.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297    3.0088    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143    4.1414   -0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1096    1.7862    0.9683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    0.8246   -0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738    1.4110   -1.1234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    1.0689   -1.2048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    2.3369   -2.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -0.2332    0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7336   -0.3079    1.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5299   -1.3697    2.0811 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7120   -2.0153    0.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3988   -3.1233    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048   -3.5683   -0.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6924   -2.8763   -1.7439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9903   -1.7513   -1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9822   -1.3037   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6430    0.1231   -0.6907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    0.1927   -2.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1334   -0.5511   -2.1535 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4819   -1.1062   -0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306   -1.9499   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6908   -2.4123    0.6393 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7889   -2.0221    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -1.1707    1.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659   -0.7035   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6205    3.6894    0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9180    2.7443   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    1.9437    0.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9589    3.4325    1.7210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1107    4.1514   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4661    4.4033   -0.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287    5.0815    0.5825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0957    2.1009    1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3952    1.2508    1.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2962    2.2902   -2.9794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4185    0.3850    2.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778   -1.7067    2.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -3.6964    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9684   -4.4641   -1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6387   -3.1486   -2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4090   -1.1775   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5288    0.7545   -2.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -0.6582   -3.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2357   -2.2509   -1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5111   -3.0687    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8596   -2.3531    2.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0465   -0.8990    1.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
  5 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 17  9  1  0
 26 18  1  0
 17 12  1  0
 26 21  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  3 31  1  0
  3 32  1  0
  3 33  1  0
  4 34  1  0
  4 35  1  0
  8 36  1  0
 10 37  1  0
 11 38  1  0
 13 39  1  0
 14 40  1  0
 15 41  1  0
 16 42  1  0
 19 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
2,2-Bis(1H-indol-3-yl)-4-methylpentanoate	Generator

Chemical Formula

C₂₂H₂₂N₂O₂

Average Mass

346.4300 Da

Monoisotopic Mass

346.16813 Da

IUPAC Name

2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid

Traditional Name

2,2-bis(1H-indol-3-yl)-4-methylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)CC(C(O)=O)(C1=CNC2=CC=CC=C12)C1=CNC2=CC=CC=C12

InChI Identifier

InChI=1S/C22H22N2O2/c1-14(2)11-22(21(25)26,17-12-23-19-9-5-3-7-15(17)19)18-13-24-20-10-6-4-8-16(18)20/h3-10,12-14,23-24H,11H2,1-2H3,(H,25,26)

InChI Key

WVXVAVCGGZLUNU-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Escherichia coli	NPAtlas	10843566

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of an indole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolyl carboxylic acids and derivatives

Direct Parent

Indole-3-acetic acid derivatives

Alternative Parents

Substituents

Indole-3-acetic acid derivative
3-alkylindole
Indole
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.99	ALOGPS
logP	5.22	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	4.64	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	68.88 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	102.34 m³·mol⁻¹	ChemAxon
Polarizability	37.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008365

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8816681

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10641320

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Garbe TR, Kobayashi M, Shimizu N, Takesue N, Ozawa M, Yukawa H: Indolyl carboxylic acids by condensation of indoles with alpha-keto acids. J Nat Prod. 2000 May;63(5):596-8. doi: 10.1021/np990517s. [PubMed:10843566 ]

Showing NP-Card for 2,2-bis(3,3'-indolyl)-isocaproic acid (NP0003298)

MOL for NP0003298 (2,2-bis(3,3'-indolyl)-isocaproic acid)

3D MOL for NP0003298 (2,2-bis(3,3'-indolyl)-isocaproic acid)

3D SDF for NP0003298 (2,2-bis(3,3'-indolyl)-isocaproic acid)

3D-SDF for NP0003298 (2,2-bis(3,3'-indolyl)-isocaproic acid)

PDB for NP0003298 (2,2-bis(3,3'-indolyl)-isocaproic acid)

3D PDB for NP0003298 (2,2-bis(3,3'-indolyl)-isocaproic acid)

SMILES for NP0003298 (2,2-bis(3,3'-indolyl)-isocaproic acid)

INCHI for NP0003298 (2,2-bis(3,3'-indolyl)-isocaproic acid)

Structure for NP0003298 (2,2-bis(3,3'-indolyl)-isocaproic acid)

3D Structure for NP0003298 (2,2-bis(3,3'-indolyl)-isocaproic acid)