4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide

C21H23FN2O3S — CID 159825175

IUPAC4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide
SMILESCNC(=O)CCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(F)c(C)cc12
InChIInChI=1S/C21H23FN2O3S/c1-14-7-9-17(10-8-14)28(26,27)24-13-16(5-4-6-21(25)23-3)18-11-15(2)19(22)12-20(18)24/h7-13H,4-6H2,1-3H3,(H,23,25)
InChIKeyNMSZSOQKZQMXCT-UHFFFAOYSA-N
MW402.49 g/mol
LogP3.70
Rot. Bonds6

About 4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide

4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide (PubChem CID 159825175) has the molecular formula C21H23FN2O3S and a molecular weight of 402.49 g/mol. Its IUPAC name is 4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide.

Molecular Properties

Compound Name4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide
PubChem CID159825175
Molecular FormulaC21H23FN2O3S
Molecular Weight402.49 g/mol
Exact Mass402.14
IUPAC Name4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide
SMILESCNC(=O)CCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(F)c(C)cc12
InChIInChI=1S/C21H23FN2O3S/c1-14-7-9-17(10-8-14)28(26,27)24-13-16(5-4-6-21(25)23-3)18-11-15(2)19(22)12-20(18)24/h7-13H,4-6H2,1-3H3,(H,23,25)
InChIKeyNMSZSOQKZQMXCT-UHFFFAOYSA-N
XLogP3.70
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide?
The IUPAC name of 4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide (CID 159825175) is 4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide.
What is the SMILES notation for 4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide?
The canonical SMILES for 4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide is CNC(=O)CCCc1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(F)c(C)cc12.
What is the InChIKey of 4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide?
The InChIKey is NMSZSOQKZQMXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3S/c1-14-7-9-17(10-8-14)28(26,27)24-13-16(5-4-6-21(25)23-3)18-11-15(2)19(22)12-20(18)24/h7-13H,4-6H2,1-3H3,(H,23,25).
What are the key properties of 4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide?
4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide has a molecular weight of 402.49 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-5-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]-N-methylbutanamide is sourced from PubChem (CID 159825175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).