Record Information |
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Version | 1.0 |
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Created at | 2022-09-06 07:08:28 UTC |
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Updated at | 2022-09-06 07:08:28 UTC |
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NP-MRD ID | NP0227717 |
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Secondary Accession Numbers | None |
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Natural Product Identification |
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Common Name | indol-2-one |
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Description | Indol-2-one belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. indol-2-one is found in Pleurotus djamor. It was first documented in 2022 (PMID: 36072153). Based on a literature review a significant number of articles have been published on indol-2-one (PMID: 35792153) (PMID: 35525275) (PMID: 34792005) (PMID: 34766882). |
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Structure | InChI=1S/C8H5NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-5H |
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Synonyms | Not Available |
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Chemical Formula | C8H5NO |
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Average Mass | 131.1340 Da |
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Monoisotopic Mass | 131.03711 Da |
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IUPAC Name | 2H-indol-2-one |
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Traditional Name | indol-2-one |
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CAS Registry Number | Not Available |
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SMILES | O=C1C=C2C=CC=CC2=N1 |
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InChI Identifier | InChI=1S/C8H5NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-5H |
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InChI Key | QNLOWBMKUIXCOW-UHFFFAOYSA-N |
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Experimental Spectra |
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| Not Available | Predicted Spectra |
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| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
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| Not Available | Species |
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Species of Origin | |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Indoles and derivatives |
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Sub Class | Not Available |
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Direct Parent | Indoles and derivatives |
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Alternative Parents | |
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Substituents | - Indole or derivatives
- Benzenoid
- N-acylimine
- Azacycle
- Carboxylic acid derivative
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Carbonyl group
- Aromatic heteropolycyclic compound
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Molecular Framework | Aromatic heteropolycyclic compounds |
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External Descriptors | |
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Physical Properties |
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State | Not Available |
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Experimental Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Predicted Properties | |
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General References | - Naghiyev FN, Khrustalev VN, Fortalnova EA, Akkurt M, Khalilov AN, Bhattarai A, Mamedov IG: Crystal structure and Hirshfeld surface analysis of methyl 4'-amino-3',5'-di-cyano-2,2''-dioxodi-spiro[indoline-3,1'-cyclo-pentane-2',3''-indolin]-3'-ene-5'-carboximidate with an unknown solvent. Acta Crystallogr E Crystallogr Commun. 2022 May 24;78(Pt 6):665-668. doi: 10.1107/S2056989022005370. eCollection 2022 Jun 1. [PubMed:36072153 ]
- Bean ML, Alkohaif RA, Anbari A, Fedraw CP, Ghantasala V, Gojcaj F, Hanein P, Harris MR, Kim D, Proffett DLD, Husseini MH, James EA, O'Rourke BM, Sareini LH, Livezey MR: Computational approaches to identify a novel binding site of BHPI on estrogen receptor alpha. Steroids. 2022 Oct;186:109075. doi: 10.1016/j.steroids.2022.109075. Epub 2022 Jul 2. [PubMed:35792153 ]
- Cui M, Xu K, Gada KD, Shalomov B, Ban M, Eptaminitaki GC, Kawano T, Plant LD, Dascal N, Logothetis DE: A novel small-molecule selective activator of homomeric GIRK4 channels. J Biol Chem. 2022 Jun;298(6):102009. doi: 10.1016/j.jbc.2022.102009. Epub 2022 May 4. [PubMed:35525275 ]
- Shalmali N, Bawa S, Ali MR, Kalra S, Kumar R, Zeya B, Rizvi MA, Partap S, Husain A: Molecular Docking and In Vitro Anticancer Screening of Synthesized Arylthiazole linked 2H-indol-2-one Derivatives as VEGFR-2 Kinase Inhibitors. Anticancer Agents Med Chem. 2022;22(11):2166-2180. doi: 10.2174/1871520621666211118102139. [PubMed:34792005 ]
- Moreira JS, Galvao DS, Xavier CFC, Cunha S, Pita SSDR, Reis JN, Freitas HF: Phenotypic and in silico studies for a series of synthetic thiosemicarbazones as New Delhi metallo-beta-lactamase carbapenemase inhibitors. J Biomol Struct Dyn. 2022;40(24):14223-14235. doi: 10.1080/07391102.2021.2001379. Epub 2021 Nov 12. [PubMed:34766882 ]
- LOTUS database [Link]
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