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

C25H23FN2OS — CID 4576485

IUPAC4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
SMILESCc1ccccc1CSc1cn(CCNC(=O)c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C25H23FN2OS/c1-18-6-2-3-7-20(18)17-30-24-16-28(23-9-5-4-8-22(23)24)15-14-27-25(29)19-10-12-21(26)13-11-19/h2-13,16H,14-15,17H2,1H3,(H,27,29)
InChIKeyJFPGAQOYKWUWJW-UHFFFAOYSA-N
MW418.54 g/mol
LogP5.81
Rot. Bonds7

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

4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide (PubChem CID 4576485) has the molecular formula C25H23FN2OS and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
PubChem CID4576485
Molecular FormulaC25H23FN2OS
Molecular Weight418.54 g/mol
Exact Mass418.15
IUPAC Name4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
SMILESCc1ccccc1CSc1cn(CCNC(=O)c2ccc(F)cc2)c2ccccc12
InChIInChI=1S/C25H23FN2OS/c1-18-6-2-3-7-20(18)17-30-24-16-28(23-9-5-4-8-22(23)24)15-14-27-25(29)19-10-12-21(26)13-11-19/h2-13,16H,14-15,17H2,1H3,(H,27,29)
InChIKeyJFPGAQOYKWUWJW-UHFFFAOYSA-N
XLogP5.81
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.54
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[3-[(2,5-dimethylphenyl)methylsulfanyl]indol-1-yl]ethyl]-2-methylbenzamide
CID 3321979
2,4-dichloro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
CID 3470525
N-[2-[3-[(2-chlorophenyl)methylsulfanyl]indol-1-yl]ethyl]-3,5-dimethylbenzamide
CID 4581516
N-[2-[3-(2-amino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 5080057
N-[2-[3-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4131124
4-chloro-N-[2-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4171401
N-[2-[3-(2-anilino-2-oxoethyl)sulfanylindol-1-yl]ethyl]-3,4-dimethylbenzamide
CID 4199283
N-[2-[3-[(4-bromophenyl)methylsulfanyl]indol-1-yl]ethyl]-4-methoxybenzamide
CID 4118280
2,4-dichloro-N-[2-[3-[(4-fluorophenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide
CID 4604069
N-[2-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4161093
4-chloro-N-[2-[3-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4607908
4-methyl-N-[2-[3-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]benzamide
CID 4244757

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide?
The IUPAC name of 4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide (CID 4576485) is 4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide?
The canonical SMILES for 4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide is Cc1ccccc1CSc1cn(CCNC(=O)c2ccc(F)cc2)c2ccccc12.
What is the InChIKey of 4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide?
The InChIKey is JFPGAQOYKWUWJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2OS/c1-18-6-2-3-7-20(18)17-30-24-16-28(23-9-5-4-8-22(23)24)15-14-27-25(29)19-10-12-21(26)13-11-19/h2-13,16H,14-15,17H2,1H3,(H,27,29).
What are the key properties of 4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide?
4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide has a molecular weight of 418.54 g/mol, XLogP of 5.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[3-[(2-methylphenyl)methylsulfanyl]indol-1-yl]ethyl]benzamide is sourced from PubChem (CID 4576485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).