ISDA: 9VYN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EUZ

IUPAC Name: ~{N}-(3-chlorophenyl)-~{N},1-dimethyl-indazol-5-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2ccc3[nH]ncc3c2)cc1

InChI: InChI=1S/C13H11N3/c1-2-4-11(5-3-1)15-12-6-7-13-10(8-12)9-14-16-13/h1-9,15H,(H,14,16)

InChI Key: JENBMQXWPFXFKH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H14 Cl N3

Molecular weight: 271.745

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 0

Rotatable Bonds: 4

Heavy Atoms: 19

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-(3-chlorophenyl)-~{N},1-dimethyl-indazol-5-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H14ClN3/c1-18(13-5-3-4-12(16)9-13)14-6-7-15-11(8-14)10-17-19(15)2/h3-10H,1-2H3
InChIKey	InChI	1.06	SHTHSBULGJBRHU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1ncc2cc(ccc12)N(C)c3cccc(Cl)c3
SMILES	CACTVS	3.385	Cn1ncc2cc(ccc12)N(C)c3cccc(Cl)c3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c2ccc(cc2cn1)N(C)c3cccc(c3)Cl
SMILES	OpenEye OEToolkits	2.0.7	Cn1c2ccc(cc2cn1)N(C)c3cccc(c3)Cl