ISDA: 9RFM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JFS

IUPAC Name: 3-[3-fluoranyl-4-(methylsulfonylmethyl)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 H18 F N O4 S

Molecular weight: 387.425

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 27

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H18FNO4S/c1-12-17(14-8-9-15(16(21)10-14)11-27(2,25)26)19(20(23)24)22-18(12)13-6-4-3-5-7-13/h3-10,22H,11H2,1-2H3,(H,23,24)
InChIKey	InChI	1.06	VBZYSWGHIJZHMW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1c([nH]c(C(O)=O)c1c2ccc(C[S](C)(=O)=O)c(F)c2)c3ccccc3
SMILES	CACTVS	3.385	Cc1c([nH]c(C(O)=O)c1c2ccc(C[S](C)(=O)=O)c(F)c2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c([nH]c1c2ccccc2)C(=O)O)c3ccc(c(c3)F)CS(=O)(=O)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c([nH]c1c2ccccc2)C(=O)O)c3ccc(c(c3)F)CS(=O)(=O)C

Chemical Database Mapping

Database	Reference ID
PubChem	178291218