ISDA: 9QP7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I81

IUPAC Name: (2~{R})-3-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]propane-1,2-diol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cc(-c2c[nH]nn2)c2cc[nH]c2n1

InChI: InChI=1S/C9H7N5/c1-3-10-9-7(2-4-11-9)6(1)8-5-12-14-13-8/h1-5H,(H,10,11)(H,12,13,14)

InChI Key: ZXSVCTQFXUBICI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H12 Cl N5 O2

Molecular weight: 293.709

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{R})-3-[4-(5-chloranyl-1~{H}-pyrrolo[2,3-b]pyridin-4-yl)-1,2,3-triazol-1-yl]propane-1,2-diol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H12ClN5O2/c13-9-3-15-12-8(1-2-14-12)11(9)10-5-18(17-16-10)4-7(20)6-19/h1-3,5,7,19-20H,4,6H2,(H,14,15)/t7-/m1/s1
InChIKey	InChI	1.06	XEFQCXISOSGQEB-SSDOTTSWSA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@H](O)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23
SMILES	CACTVS	3.385	OC[CH](O)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(c(cn2)Cl)c3cn(nn3)C[C@H](CO)O
SMILES	OpenEye OEToolkits	2.0.7	c1c[nH]c2c1c(c(cn2)Cl)c3cn(nn3)CC(CO)O