Summary

IMPPAT Phytochemical identifier: IMPHY014200

Phytochemical name: 3-Phenyl-1-(pyrrol-1-yl)propan-1-one

Synonymous chemical names:
n-(3-phenylpropanoyl)pyrrole

External chemical identifiers:
CID:11074385, ZINC:ZINC000014652193, SureChEMBL:SCHEMBL2425483, MolPort-039-063-523

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Chemical structure information

SMILES:
O=C(n1cccc1)CCc1ccccc1

InChI:
InChI=1S/C13H13NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-7,10-11H,8-9H2

InChIKey:
NALOIBRUQZVZKV-UHFFFAOYSA-N

DeepSMILES:
O=Cncccc5)))))CCcccccc6

Functional groups:
cn(c)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCc1ccccc1)n1cccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)N1CCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrroles

ClassyFire Subclass: Substituted pyrroles

NP Classifier Biosynthetic pathway: Alkaloids, Shikimates and Phenylpropanoids

NP-Likeness score: -0.193

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Chemical structure download