ISDA: 9RZO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JKA

IUPAC Name: 3-(1~{H}-indol-3-yl)-~{N}-methyl-~{N}-(2-phenylethyl)propan-1-amine

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCNCCCc2c[nH]c3ccccc23)cc1

InChI: InChI=1S/C19H22N2/c1-2-7-16(8-3-1)12-14-20-13-6-9-17-15-21-19-11-5-4-10-18(17)19/h1-5,7-8,10-11,15,20-21H,6,9,12-14H2

InChI Key: ZVSMWOVFDNXOOW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H24 N2

Molecular weight: 292.418

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 8

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-(1~{H}-indol-3-yl)-~{N}-methyl-~{N}-(2-phenylethyl)propan-1-amine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H24N2/c1-22(15-13-17-8-3-2-4-9-17)14-7-10-18-16-21-20-12-6-5-11-19(18)20/h2-6,8-9,11-12,16,21H,7,10,13-15H2,1H3
InChIKey	InChI	1.06	OTYGOZDPVPXIQL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(CCCc1c[nH]c2ccccc12)CCc3ccccc3
SMILES	CACTVS	3.385	CN(CCCc1c[nH]c2ccccc12)CCc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CN(CCCc1c[nH]c2c1cccc2)CCc3ccccc3
SMILES	OpenEye OEToolkits	2.0.7	CN(CCCc1c[nH]c2c1cccc2)CCc3ccccc3