ISDA: 6MR5

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: W45

IUPAC Name: N-[5-(5,6-dichloro-1H-indol-1-yl)pentyl]-2-sulfanylacetamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2[nH]ccc2c1

InChI: InChI=1S/C8H7N/c1-2-4-8-7(3-1)5-6-9-8/h1-6,9H

InChI Key: SIKJAQJRHWYJAI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H18 Cl2 N2 O S

Molecular weight: 345.287

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 8

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-[5-(5,6-dichloro-1H-indol-1-yl)pentyl]-2-sulfanylacetamide
OpenEye OEToolkits	2.0.6	~{N}-[5-[5,6-bis(chloranyl)indol-1-yl]pentyl]-2-sulfanyl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(NCCCCCn2ccc1cc(c(cc12)Cl)Cl)(CS)=O
InChI	InChI	1.03	InChI=1S/C15H18Cl2N2OS/c16-12-8-11-4-7-19(14(11)9-13(12)17)6-3-1-2-5-18-15(20)10-21/h4,7-9,21H,1-3,5-6,10H2,(H,18,20)
InChIKey	InChI	1.03	MHKHGVSRGWQPII-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	SCC(=O)NCCCCCn1ccc2cc(Cl)c(Cl)cc12
SMILES	CACTVS	3.385	SCC(=O)NCCCCCn1ccc2cc(Cl)c(Cl)cc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	c1cn(c2c1cc(c(c2)Cl)Cl)CCCCCNC(=O)CS
SMILES	OpenEye OEToolkits	2.0.6	c1cn(c2c1cc(c(c2)Cl)Cl)CCCCCNC(=O)CS

Chemical Database Mapping