ISDA: 9SUG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JP9

IUPAC Name: 2-(4-fluorophenyl)-5-pyrrol-1-yl-benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccc(-n3cccc3)cc2)cc1

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

InChI Key: HMFRRTAVCKTQMK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H12 F N O2

Molecular weight: 281.281

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(4-fluorophenyl)-5-pyrrol-1-yl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H12FNO2/c18-13-5-3-12(4-6-13)15-8-7-14(11-16(15)17(20)21)19-9-1-2-10-19/h1-11H,(H,20,21)
InChIKey	InChI	1.06	KIAQVMPYODKGTF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc(ccc1c2ccc(F)cc2)n3cccc3
SMILES	CACTVS	3.385	OC(=O)c1cc(ccc1c2ccc(F)cc2)n3cccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccn(c1)c2ccc(c(c2)C(=O)O)c3ccc(cc3)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccn(c1)c2ccc(c(c2)C(=O)O)c3ccc(cc3)F