ISDA: 8AO7

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: N3X

IUPAC Name: ~{N}-[(1-methylindazol-6-yl)methyl]propanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2[nH]ncc2c1

InChI: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)5-8-9-7/h1-5H,(H,8,9)

InChI Key: BAXOFTOLAUCFNW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H15 N3 O

Molecular weight: 217.267

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(1-methylindazol-6-yl)methyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H15N3O/c1-3-12(16)13-7-9-4-5-10-8-14-15(2)11(10)6-9/h4-6,8H,3,7H2,1-2H3,(H,13,16)
InChIKey	InChI	1.06	BEDCFWJZXJLEPB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCC(=O)NCc1ccc2cnn(C)c2c1
SMILES	CACTVS	3.385	CCC(=O)NCc1ccc2cnn(C)c2c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCC(=O)NCc1ccc2cnn(c2c1)C
SMILES	OpenEye OEToolkits	2.0.7	CCC(=O)NCc1ccc2cnn(c2c1)C

Chemical Database Mapping

Database	Reference ID
PubChem	165111565