Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007540

Phytochemical name: Isatin

Synonymous chemical names:
isatin

External chemical identifiers:
CID:CID_7054, ChEMBL:CHEMBL326294, ChEBI:CHEBI:27539, ZINC:ZINC000002047514, FDASRS:82X95S7M06, SureChEMBL:SCHEMBL34016, MolPort-000-871-222

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Chemical structure information

SMILES:
O=C1C(=O)Nc2c1cccc2

InChI:
InChI=1S/C8H5NO2/c10-7-5-3-1-2-4-6(5)9-8(7)11/h1-4H,(H,9,10,11)

InChIKey:
JXDYKVIHCLTXOP-UHFFFAOYSA-N

DeepSMILES:
O=CC=O)Ncc5cccc6

Functional groups:
O=C1ccNC1=O

Link to spectral information:
MSBNK-Keio_Univ-KO003197, MSBNK-Keio_Univ-KO003198, MSBNK-Keio_Univ-KO003201, MSBNK-Keio_Univ-KO003200, MSBNK-Keio_Univ-KO001200, MSBNK-Keio_Univ-KO003199, MSBNK-Keio_Univ-KO001199, MSBNK-Keio_Univ-KO001197, MSBNK-Keio_Univ-KO001196, MSBNK-Fiocruz-FIO00514, MSBNK-Fiocruz-FIO00513, MSBNK-Fiocruz-FIO00512, MSBNK-Fiocruz-FIO00511, MSBNK-Fiocruz-FIO00510, MSBNK-Keio_Univ-KO001198

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C1=O

Scaffold Graph/Node level:
OC1NC2CCCCC2C1O

Scaffold Graph level:
CC1CC2CCCCC2C1C

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple oxindole alkaloids

NP-Likeness score: 0.244

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Chemical structure download