ISDA: 9RFJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JFR

IUPAC Name: 4-ethyl-3-[3-fluoranyl-4-(methylsulfonylmethyl)phenyl]-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: C21 H20 F N O4 S

Molecular weight: 401.451

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 28

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H20FNO4S/c1-3-16-18(14-9-10-15(17(22)11-14)12-28(2,26)27)20(21(24)25)23-19(16)13-7-5-4-6-8-13/h4-11,23H,3,12H2,1-2H3,(H,24,25)
InChIKey	InChI	1.06	OFRNXIMPUHQWIF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1c([nH]c(C(O)=O)c1c2ccc(C[S](C)(=O)=O)c(F)c2)c3ccccc3
SMILES	CACTVS	3.385	CCc1c([nH]c(C(O)=O)c1c2ccc(C[S](C)(=O)=O)c(F)c2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(c([nH]c1c2ccccc2)C(=O)O)c3ccc(c(c3)F)CS(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c([nH]c1c2ccccc2)C(=O)O)c3ccc(c(c3)F)CS(=O)(=O)C

Chemical Database Mapping

Database	Reference ID
PubChem	178291217