ISDA: 9SXN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JRP

IUPAC Name: [4-[3-(1~{H}-pyrazol-3-yl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cnc3[nH]cc(-c4cc[nH]n4)c3c2)cc1

InChI: InChI=1S/C16H12N4/c1-2-4-11(5-3-1)12-8-13-14(15-6-7-19-20-15)10-18-16(13)17-9-12/h1-10H,(H,17,18)(H,19,20)

InChI Key: KYBMAUCZTRRGNN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H14 N4 O

Molecular weight: 290.319

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	[4-[3-(1~{H}-pyrazol-3-yl)-1~{H}-pyrrolo[2,3-b]pyridin-5-yl]phenyl]methanol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H14N4O/c22-10-11-1-3-12(4-2-11)13-7-14-15(16-5-6-20-21-16)9-19-17(14)18-8-13/h1-9,22H,10H2,(H,18,19)(H,20,21)
InChIKey	InChI	1.06	MSCJGZUSLBHPPL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1ccc(cc1)c2cnc3[nH]cc(c4cc[nH]n4)c3c2
SMILES	CACTVS	3.385	OCc1ccc(cc1)c2cnc3[nH]cc(c4cc[nH]n4)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CO)c2cc3c(c[nH]c3nc2)c4cc[nH]n4
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CO)c2cc3c(c[nH]c3nc2)c4cc[nH]n4