ISDA: 9V6P

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ERF

IUPAC Name: ~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-~{N}-[(6-chloranyl-1~{H}-indol-3-yl)methyl]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=S1(=O)CC[C@@H](NCc2c[nH]c3ccccc23)C1

InChI: InChI=1S/C13H16N2O2S/c16-18(17)6-5-11(9-18)14-7-10-8-15-13-4-2-1-3-12(10)13/h1-4,8,11,14-15H,5-7,9H2/t11-/m1/s1

InChI Key: LXEOBAVUTKTRMW-LLVKDONJSA-N

Physiochemical Descriptor:

Formula: C15 H16 Cl2 N2 O3 S

Molecular weight: 375.270

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(3~{R})-1,1-bis(oxidanylidene)thiolan-3-yl]-2-chloranyl-~{N}-[(6-chloranyl-1~{H}-indol-3-yl)methyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H16Cl2N2O3S/c16-6-15(20)19(12-3-4-23(21,22)9-12)8-10-7-18-14-5-11(17)1-2-13(10)14/h1-2,5,7,12,18H,3-4,6,8-9H2/t12-/m1/s1
InChIKey	InChI	1.06	FOHCDTMEJMBMPB-GFCCVEGCSA-N
SMILES_CANONICAL	CACTVS	3.385	ClCC(=O)N(Cc1c[nH]c2cc(Cl)ccc12)[C@@H]3CC[S](=O)(=O)C3
SMILES	CACTVS	3.385	ClCC(=O)N(Cc1c[nH]c2cc(Cl)ccc12)[CH]3CC[S](=O)(=O)C3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)[nH]cc2CN([C@@H]3CCS(=O)(=O)C3)C(=O)CCl
SMILES	OpenEye OEToolkits	2.0.7	c1cc2c(cc1Cl)[nH]cc2CN(C3CCS(=O)(=O)C3)C(=O)CCl