1-[6-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethanone

C18H17NO3S — CID 46890987

IUPAC1-[6-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethanone
SMILESCC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc12
InChIInChI=1S/C18H17NO3S/c1-12-4-7-15(8-5-12)23(21,22)19-11-17(14(3)20)16-9-6-13(2)10-18(16)19/h4-11H,1-3H3
InChIKeyAJRDBNMKOGTTMP-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.70
Rot. Bonds3

About 1-[6-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethanone

1-[6-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethanone (PubChem CID 46890987) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[6-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethanone.

Molecular Properties

Compound Name1-[6-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethanone
PubChem CID46890987
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name1-[6-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethanone
SMILESCC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc12
InChIInChI=1S/C18H17NO3S/c1-12-4-7-15(8-5-12)23(21,22)19-11-17(14(3)20)16-9-6-13(2)10-18(16)19/h4-11H,1-3H3
InChIKeyAJRDBNMKOGTTMP-UHFFFAOYSA-N
XLogP3.70
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethanone?
The IUPAC name of 1-[6-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethanone (CID 46890987) is 1-[6-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethanone.
What is the SMILES notation for 1-[6-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethanone?
The canonical SMILES for 1-[6-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethanone is CC(=O)c1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc12.
What is the InChIKey of 1-[6-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethanone?
The InChIKey is AJRDBNMKOGTTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-12-4-7-15(8-5-12)23(21,22)19-11-17(14(3)20)16-9-6-13(2)10-18(16)19/h4-11H,1-3H3.
What are the key properties of 1-[6-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethanone?
1-[6-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethanone has a molecular weight of 327.41 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-1-(4-methylphenyl)sulfonylindol-3-yl]ethanone is sourced from PubChem (CID 46890987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).