Summary

IMPPAT Phytochemical identifier: IMPHY001892

Phytochemical name: (-)-3-Cyanomethyl-3-hydroxy-1H-indol-2(3H)-one

Synonymous chemical names:
(-)-3-cyanomethyl-3-hydroxy-1h-indol-2(3h)-one

External chemical identifiers:
CID:11658413, ChEBI:169629, SureChEMBL:SCHEMBL16432816

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Chemical structure information

SMILES:
N#CCC1(O)C(=O)Nc2c1cccc2

InChI:
InChI=1S/C10H8N2O2/c11-6-5-10(14)7-3-1-2-4-8(7)12-9(10)13/h1-4,14H,5H2,(H,12,13)

InChIKey:
IXOBWMNTICTXOJ-UHFFFAOYSA-N

DeepSMILES:
N#CCCO)C=O)Ncc5cccc6

Functional groups:
CC#N, CO, cNC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Cc2ccccc2N1

Scaffold Graph/Node level:
OC1CC2CCCCC2N1

Scaffold Graph level:
CC1CC2CCCCC2C1

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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: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 0.689

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Chemical structure download