ISDA: 9RL1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JG8

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

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 H10 Cl N5 O2

Molecular weight: 291.693

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 20

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H10ClN5O2/c1-20-10(19)6-18-5-9(16-17-18)11-7-2-3-14-12(7)15-4-8(11)13/h2-5H,6H2,1H3,(H,14,15)
InChIKey	InChI	1.06	NOOIPQAWJDLJNS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COC(=O)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23
SMILES	CACTVS	3.385	COC(=O)Cn1cc(nn1)c2c(Cl)cnc3[nH]ccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COC(=O)Cn1cc(nn1)c2c3cc[nH]c3ncc2Cl
SMILES	OpenEye OEToolkits	2.0.7	COC(=O)Cn1cc(nn1)c2c3cc[nH]c3ncc2Cl