ISDA: 5OJE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: VSK

IUPAC Name: (2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCc1c[nH]c2ccccc12)NCCc1ccccc1

InChI: InChI=1S/C19H20N2O/c22-19(20-13-12-15-6-2-1-3-7-15)11-10-16-14-21-18-9-5-4-8-17(16)18/h1-9,14,21H,10-13H2,(H,20,22)

InChI Key: WEODVYDZHQONNF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H27 N3 O

Molecular weight: 349.469

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 3

Rotatable Bonds: 10

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.6	(2~{S})-2-azanyl-3-(1~{H}-indol-3-yl)-~{N}-[2-(2,4,6-trimethylphenyl)ethyl]propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C22H27N3O/c1-14-10-15(2)18(16(3)11-14)8-9-24-22(26)20(23)12-17-13-25-21-7-5-4-6-19(17)21/h4-7,10-11,13,20,25H,8-9,12,23H2,1-3H3,(H,24,26)/t20-/m0/s1
InChIKey	InChI	1.03	BQKLGIPTHQLBPK-FQEVSTJZSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cc(C)c(CCNC(=O)[C@@H](N)Cc2c[nH]c3ccccc23)c(C)c1
SMILES	CACTVS	3.385	Cc1cc(C)c(CCNC(=O)[CH](N)Cc2c[nH]c3ccccc23)c(C)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1cc(c(c(c1)C)CCNC(=O)[C@H](Cc2c[nH]c3c2cccc3)N)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(c(c(c1)C)CCNC(=O)C(Cc2c[nH]c3c2cccc3)N)C

Chemical Database Mapping

Database	Reference ID
PubChem	134814209