ISDA: 9OT5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CD8

IUPAC Name: 1-[1-(4-chlorophenyl)-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: C14 H14 Cl N O

Molecular weight: 247.720

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 5

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
OpenEye OEToolkits	3.1.0.0	1-[1-(4-chlorophenyl)-2,5-dimethyl-pyrrol-3-yl]ethanone

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(=O)c1cc(C)n(c2ccc(Cl)cc2)c1C
InChI	InChI	1.06	InChI=1S/C14H14ClNO/c1-9-8-14(11(3)17)10(2)16(9)13-6-4-12(15)5-7-13/h4-8H,1-3H3
InChIKey	InChI	1.06	RWQMMYISCOZAKD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)c1cc(C)n(c1C)c2ccc(Cl)cc2
SMILES	CACTVS	3.385	CC(=O)c1cc(C)n(c1C)c2ccc(Cl)cc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(c(n1c2ccc(cc2)Cl)C)C(=O)C

Chemical Database Mapping

Database	Reference ID
PubChem	12951915