ISDA: 9SXL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JRI

IUPAC Name: 5-phenyl-1~{H}-pyrrolo[2,3-b]pyridine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cnc3[nH]ccc3c2)cc1

InChI: InChI=1S/C13H10N2/c1-2-4-10(5-3-1)12-8-11-6-7-14-13(11)15-9-12/h1-9H,(H,14,15)

InChI Key: HJJLFNJCRBRHSS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H10 N2

Molecular weight: 194.232

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 1

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-phenyl-1~{H}-pyrrolo[2,3-b]pyridine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H10N2/c1-2-4-10(5-3-1)12-8-11-6-7-14-13(11)15-9-12/h1-9H,(H,14,15)
InChIKey	InChI	1.06	HJJLFNJCRBRHSS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	[nH]1ccc2cc(cnc12)c3ccccc3
SMILES	CACTVS	3.385	[nH]1ccc2cc(cnc12)c3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cc3cc[nH]c3nc2
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cc3cc[nH]c3nc2