ISDA: 9E9P

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1BGG

IUPAC Name: 1-[(1M)-1-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2cccc2)cc1

InChI: InChI=1S/C10H9N/c1-2-6-10(7-3-1)11-8-4-5-9-11/h1-9H

InChI Key: GEZGAZKEOUKLBR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H17 N O2

Molecular weight: 243.301

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 7

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-[(1M)-1-(3-methoxyphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
OpenEye OEToolkits	3.1.0.0	1-[1-(3-methoxyphenyl)-2,5-dimethyl-pyrrol-3-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(=O)c1cc(C)n(c2cc(ccc2)OC)c1C
InChI	InChI	1.06	InChI=1S/C15H17NO2/c1-10-8-15(12(3)17)11(2)16(10)13-6-5-7-14(9-13)18-4/h5-9H,1-4H3
InChIKey	InChI	1.06	PAURXNMSOODOFF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cccc(c1)n2c(C)cc(C(C)=O)c2C
SMILES	CACTVS	3.385	COc1cccc(c1)n2c(C)cc(C(C)=O)c2C
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(c(n1c2cccc(c2)OC)C)C(=O)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(c(n1c2cccc(c2)OC)C)C(=O)C

Chemical Database Mapping

Database	Reference ID
PubChem	23008547
ZINC	ZINC000032101178