Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID004879

Phytochemical name: Indole-3-carbinol

Synonymous chemical names:
indole-3-carbinol

External chemical identifiers:
CID:CID_3712, ChEMBL:CHEMBL155625, ChEBI:CHEBI:24814, ZINC:ZINC000000158743, FDASRS:C11E72455F, SureChEMBL:SCHEMBL195520, MolPort-000-139-921

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Chemical structure information

SMILES:
OCc1c[nH]c2c1cccc2

InChI:
InChI=1S/C9H9NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-5,10-11H,6H2

InChIKey:
IVYPNXXAYMYVSP-UHFFFAOYSA-N

DeepSMILES:
OCcc[nH]cc5cccc6

Functional groups:
CO, c[nH]c

Link to spectral information:
MSBNK-IPB_Halle-PB000515, MSBNK-IPB_Halle-PB000516, MSBNK-IPB_Halle-PB000517

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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: Indoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: 0.3

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Chemical structure download