Summary

IMPPAT Phytochemical identifier: IMPHY000092

Phytochemical name: 4-Hydroxy-1H-indole-3-acetonitrile

Synonymous chemical names:
4-hydroxy indolacetonitrile

External chemical identifiers:
CID:11263766, ChEBI:173467, MolPort-028-749-423

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Chemical structure information

SMILES:
N#CCc1c[nH]c2c1c(O)ccc2

InChI:
InChI=1S/C10H8N2O/c11-5-4-7-6-12-8-2-1-3-9(13)10(7)8/h1-3,6,12-13H,4H2

InChIKey:
RWBSUCOEZMIDSA-UHFFFAOYSA-N

DeepSMILES:
N#CCcc[nH]cc5cO)ccc6

Functional groups:
CC#N, cO, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[nH]ccc2c1

Scaffold Graph/Node level:
C1CCC2NCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Hydroxyindoles

NP Classifier Biosynthetic pathway: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Small peptides

NP Classifier Class: Aminoacids

NP-Likeness score: 0.364

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Chemical structure download