2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide

C25H22Cl2N2OS — CID 3470525

IUPAC2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
SMILESCc1ccccc1CSc1cn(CCNC(=O)c2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C25H22Cl2N2OS/c1-17-6-2-3-7-18(17)16-31-24-15-29(23-9-5-4-8-21(23)24)13-12-28-25(30)20-11-10-19(26)14-22(20)27/h2-11,14-15H,12-13,16H2,1H3,(H,28,30)
InChIKeyCIPGLNKVIQEFFB-UHFFFAOYSA-N
MW469.44 g/mol
LogP6.98
Rot. Bonds7

About 2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide

2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide (PubChem CID 3470525) has the molecular formula C25H22Cl2N2OS and a molecular weight of 469.44 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
PubChem CID3470525
Molecular FormulaC25H22Cl2N2OS
Molecular Weight469.44 g/mol
Exact Mass468.08
IUPAC Name2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
SMILESCc1ccccc1CSc1cn(CCNC(=O)c2ccc(Cl)cc2Cl)c2ccccc12
InChIInChI=1S/C25H22Cl2N2OS/c1-17-6-2-3-7-18(17)16-31-24-15-29(23-9-5-4-8-21(23)24)13-12-28-25(30)20-11-10-19(26)14-22(20)27/h2-11,14-15H,12-13,16H2,1H3,(H,28,30)
InChIKeyCIPGLNKVIQEFFB-UHFFFAOYSA-N
XLogP6.98
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.44
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
CID 4604069
N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide
CID 3321979
2,4-dichloro-N-[2-[3-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4215918
4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
CID 4576485
N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide
CID 4581516
4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4607908
2,4-dichloro-N-[[4-(2,4-dichlorophenyl)-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 4237159
N-[2-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
CID 4557497
N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 4623211
N-[2-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methylbenzamide
CID 3275644
N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 5080057
4-chloro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 3575228

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide (CID 3470525) is 2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide is Cc1ccccc1CSc1cn(CCNC(=O)c2ccc(Cl)cc2Cl)c2ccccc12.
What is the InChIKey of 2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide?
The InChIKey is CIPGLNKVIQEFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N2OS/c1-17-6-2-3-7-18(17)16-31-24-15-29(23-9-5-4-8-21(23)24)13-12-28-25(30)20-11-10-19(26)14-22(20)27/h2-11,14-15H,12-13,16H2,1H3,(H,28,30).
What are the key properties of 2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide?
2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide has a molecular weight of 469.44 g/mol, XLogP of 6.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide is sourced from PubChem (CID 3470525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).