ISDA: 9SXM

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JRQ

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

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: C21 H21 N5 O2

Molecular weight: 375.424

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 28

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H21N5O2/c1-13(28)24-20-10-19(25-26-20)18-12-23-21-17(18)9-16(11-22-21)15-6-2-4-14(8-15)5-3-7-27/h2,4,6,8-12,27H,3,5,7H2,1H3,(H,22,23)(H2,24,25,26,28)
InChIKey	InChI	1.06	MAIXATWASWMACV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Nc1[nH]nc(c1)c2c[nH]c3ncc(cc23)c4cccc(CCCO)c4
SMILES	CACTVS	3.385	CC(=O)Nc1[nH]nc(c1)c2c[nH]c3ncc(cc23)c4cccc(CCCO)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)Nc1cc(n[nH]1)c2c[nH]c3c2cc(cn3)c4cccc(c4)CCCO
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)Nc1cc(n[nH]1)c2c[nH]c3c2cc(cn3)c4cccc(c4)CCCO