ISDA: 9RFG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JFP

IUPAC Name: 3-[3,5-bis(chloranyl)phenyl]-4-ethyl-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: C19 H15 Cl2 N O2

Molecular weight: 360.234

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 24

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C19H15Cl2NO2/c1-2-15-16(12-8-13(20)10-14(21)9-12)18(19(23)24)22-17(15)11-6-4-3-5-7-11/h3-10,22H,2H2,1H3,(H,23,24)
InChIKey	InChI	1.06	ZYHGYHQONLKUAG-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1c([nH]c(C(O)=O)c1c2cc(Cl)cc(Cl)c2)c3ccccc3
SMILES	CACTVS	3.385	CCc1c([nH]c(C(O)=O)c1c2cc(Cl)cc(Cl)c2)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1c(c([nH]c1c2ccccc2)C(=O)O)c3cc(cc(c3)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	CCc1c(c([nH]c1c2ccccc2)C(=O)O)c3cc(cc(c3)Cl)Cl

Chemical Database Mapping

Database	Reference ID
PubChem	135386330
SureChEMBL	SCHEMBL20569058