ISDA: 9UGL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1L83

IUPAC Name: SB-242084

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccc(Oc2cccnc2)nc1)N1CCc2ccccc21

InChI: InChI=1S/C19H16N4O2/c24-19(23-11-9-14-4-1-2-6-17(14)23)22-15-7-8-18(21-12-15)25-16-5-3-10-20-13-16/h1-8,10,12-13H,9,11H2,(H,22,24)

InChI Key: BSSMXTYMQVPOTL-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H19 Cl N4 O2

Molecular weight: 394.854

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-chloranyl-5-methyl-~{N}-[6-(2-methylpyridin-3-yl)oxypyridin-3-yl]-2,3-dihydroindole-1-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H19ClN4O2/c1-13-10-15-7-9-26(18(15)11-17(13)22)21(27)25-16-5-6-20(24-12-16)28-19-4-3-8-23-14(19)2/h3-6,8,10-12H,7,9H2,1-2H3,(H,25,27)
InChIKey	InChI	1.06	GIUZEIJUFOPTMR-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc2CCN(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2cc1Cl
SMILES	CACTVS	3.385	Cc1cc2CCN(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2cc1Cl
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cc2c(cc1Cl)N(CC2)C(=O)Nc3ccc(nc3)Oc4cccnc4C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cc2c(cc1Cl)N(CC2)C(=O)Nc3ccc(nc3)Oc4cccnc4C

Chemical Database Mapping