ISDA: 9RFH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JFL

IUPAC Name: 3-[4-(2-hydroxy-2-oxoethyl)phenyl]-4-methyl-5-phenyl-1~{H}-pyrrole-2-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2c[nH]c(-c3ccccc3)c2)cc1

InChI: InChI=1S/C16H13N/c1-3-7-13(8-4-1)15-11-16(17-12-15)14-9-5-2-6-10-14/h1-12,17H

InChI Key: FSBPQTRUHOMNPG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H17 N O4

Molecular weight: 335.353

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-[4-(2-hydroxy-2-oxoethyl)phenyl]-4-methyl-5-phenyl-1~{H}-pyrrole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H17NO4/c1-12-17(14-9-7-13(8-10-14)11-16(22)23)19(20(24)25)21-18(12)15-5-3-2-4-6-15/h2-10,21H,11H2,1H3,(H,22,23)(H,24,25)
InChIKey	InChI	1.06	JKQPFRQIVPDAIA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c([nH]c(C(O)=O)c1c2ccc(CC(O)=O)cc2)c3ccccc3
SMILES	CACTVS	3.385	Cc1c([nH]c(C(O)=O)c1c2ccc(CC(O)=O)cc2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c([nH]c1c2ccccc2)C(=O)O)c3ccc(cc3)CC(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c([nH]c1c2ccccc2)C(=O)O)c3ccc(cc3)CC(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	135385903
SureChEMBL	SCHEMBL20568613