ISDA: 9YBX

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CT8

IUPAC Name: 5-fluoro-2-(1H-pyrrolo[2,3-b]pyridine-3-sulfonamido)benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S(=O)(Nc1ccccc1)c1c[nH]c2ncccc12

InChI: InChI=1S/C13H11N3O2S/c17-19(18,16-10-5-2-1-3-6-10)12-9-15-13-11(12)7-4-8-14-13/h1-9,16H,(H,14,15)

InChI Key: QJZSNYXISWSMNL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H10 F N3 O4 S

Molecular weight: 335.310

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	5-fluoro-2-(1H-pyrrolo[2,3-b]pyridine-3-sulfonamido)benzoic acid
OpenEye OEToolkits	3.1.0.0	5-fluoranyl-2-(1~{H}-pyrrolo[2,3-b]pyridin-3-ylsulfonylamino)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)c1cc(F)ccc1NS(=O)(=O)c1c[NH]c2ncccc21
InChI	InChI	1.06	InChI=1S/C14H10FN3O4S/c15-8-3-4-11(10(6-8)14(19)20)18-23(21,22)12-7-17-13-9(12)2-1-5-16-13/h1-7,18H,(H,16,17)(H,19,20)
InChIKey	InChI	1.06	TWDFPHQULOCHHS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc(F)ccc1N[S](=O)(=O)c2c[nH]c3ncccc23
SMILES	CACTVS	3.385	OC(=O)c1cc(F)ccc1N[S](=O)(=O)c2c[nH]c3ncccc23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(c[nH]c2nc1)S(=O)(=O)Nc3ccc(cc3C(=O)O)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(c[nH]c2nc1)S(=O)(=O)Nc3ccc(cc3C(=O)O)F