ISDA: 9RZP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JJ9

IUPAC Name: 2-[3-(1~{H}-indol-3-yl)propyl]-3,4-dihydro-1~{H}-isoquinoline

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2c(c1)CCN(CCCc1c[nH]c3ccccc13)C2

InChI: InChI=1S/C20H22N2/c1-2-7-18-15-22(13-11-16(18)6-1)12-5-8-17-14-21-20-10-4-3-9-19(17)20/h1-4,6-7,9-10,14,21H,5,8,11-13,15H2

InChI Key: RESDOEWWBQASNW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H22 N2

Molecular weight: 290.402

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-[3-(1~{H}-indol-3-yl)propyl]-3,4-dihydro-1~{H}-isoquinoline

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H22N2/c1-2-7-18-15-22(13-11-16(18)6-1)12-5-8-17-14-21-20-10-4-3-9-19(17)20/h1-4,6-7,9-10,14,21H,5,8,11-13,15H2
InChIKey	InChI	1.06	RESDOEWWBQASNW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C(CN1CCc2ccccc2C1)Cc3c[nH]c4ccccc34
SMILES	CACTVS	3.385	C(CN1CCc2ccccc2C1)Cc3c[nH]c4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CCN(C2)CCCc3c[nH]c4c3cccc4
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)CCN(C2)CCCc3c[nH]c4c3cccc4