N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide

C26H25ClN2OS — CID 4581516

IUPACN-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NCCn2cc(SCc3ccccc3Cl)c3ccccc32)c1
InChIInChI=1S/C26H25ClN2OS/c1-18-13-19(2)15-21(14-18)26(30)28-11-12-29-16-25(22-8-4-6-10-24(22)29)31-17-20-7-3-5-9-23(20)27/h3-10,13-16H,11-12,17H2,1-2H3,(H,28,30)
InChIKeyPVLDSDGNRSQPAU-UHFFFAOYSA-N
MW449.02 g/mol
LogP6.63
Rot. Bonds7

About N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide

N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide (PubChem CID 4581516) has the molecular formula C26H25ClN2OS and a molecular weight of 449.02 g/mol. Its IUPAC name is N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide.

Molecular Properties

Compound NameN-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide
PubChem CID4581516
Molecular FormulaC26H25ClN2OS
Molecular Weight449.02 g/mol
Exact Mass448.14
IUPAC NameN-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide
SMILESCc1cc(C)cc(C(=O)NCCn2cc(SCc3ccccc3Cl)c3ccccc32)c1
InChIInChI=1S/C26H25ClN2OS/c1-18-13-19(2)15-21(14-18)26(30)28-11-12-29-16-25(22-8-4-6-10-24(22)29)31-17-20-7-3-5-9-23(20)27/h3-10,13-16H,11-12,17H2,1-2H3,(H,28,30)
InChIKeyPVLDSDGNRSQPAU-UHFFFAOYSA-N
XLogP6.63
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.02
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
CID 3470525
N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4161093
4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
CID 4576485
N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide
CID 3321979
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
4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4607908
N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 5080057
N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 4199283
4-chloro-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 3575228
2-[1-[(2-chlorophenyl)methyl]indol-3-yl]sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 4319508
2,4-dichloro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
CID 4604069

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide?
The IUPAC name of N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide (CID 4581516) is N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide.
What is the SMILES notation for N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide?
The canonical SMILES for N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide is Cc1cc(C)cc(C(=O)NCCn2cc(SCc3ccccc3Cl)c3ccccc32)c1.
What is the InChIKey of N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide?
The InChIKey is PVLDSDGNRSQPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2OS/c1-18-13-19(2)15-21(14-18)26(30)28-11-12-29-16-25(22-8-4-6-10-24(22)29)31-17-20-7-3-5-9-23(20)27/h3-10,13-16H,11-12,17H2,1-2H3,(H,28,30).
What are the key properties of N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide?
N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide has a molecular weight of 449.02 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide is sourced from PubChem (CID 4581516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).