Summary

IMPPAT Phytochemical identifier: IMPHY009928

Phytochemical name: 2-Acetylindole

Synonymous chemical names:
2-actyl indole

External chemical identifiers:
CID:589081, ZINC:ZINC000002387117, SureChEMBL:SCHEMBL68771, MolPort-001-788-564

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Chemical structure information

SMILES:
CC(=O)c1cc2c([nH]1)cccc2

InChI:
InChI=1S/C10H9NO/c1-7(12)10-6-8-4-2-3-5-9(8)11-10/h2-6,11H,1H3

InChIKey:
QXJMCSBBTMVSJS-UHFFFAOYSA-N

DeepSMILES:
CC=O)cccc[nH]5)cccc6

Functional groups:
cC(C)=O, 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: Indoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: -0.554

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Chemical structure download