1-[2-(benzenesulfonylmethyl)-5-methylindol-1-yl]ethanone

C18H17NO3S — CID 13163020

IUPAC1-[2-(benzenesulfonylmethyl)-5-methylindol-1-yl]ethanone
SMILESCC(=O)n1c(CS(=O)(=O)c2ccccc2)cc2cc(C)ccc21
InChIInChI=1S/C18H17NO3S/c1-13-8-9-18-15(10-13)11-16(19(18)14(2)20)12-23(21,22)17-6-4-3-5-7-17/h3-11H,12H2,1-2H3
InChIKeyIVZILKTZQLOFFC-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.58
Rot. Bonds3

About 1-[2-(benzenesulfonylmethyl)-5-methylindol-1-yl]ethanone

1-[2-(benzenesulfonylmethyl)-5-methylindol-1-yl]ethanone (PubChem CID 13163020) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-[2-(benzenesulfonylmethyl)-5-methylindol-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(benzenesulfonylmethyl)-5-methylindol-1-yl]ethanone
PubChem CID13163020
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name1-[2-(benzenesulfonylmethyl)-5-methylindol-1-yl]ethanone
SMILESCC(=O)n1c(CS(=O)(=O)c2ccccc2)cc2cc(C)ccc21
InChIInChI=1S/C18H17NO3S/c1-13-8-9-18-15(10-13)11-16(19(18)14(2)20)12-23(21,22)17-6-4-3-5-7-17/h3-11H,12H2,1-2H3
InChIKeyIVZILKTZQLOFFC-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(benzenesulfonyl)-5-methylindol-2-yl]propanoic acid
CID 68677465
(2S)-1-(benzenesulfonyl)-3-(3,6-dimethylcarbazol-9-yl)propan-2-ol
CID 118246559
3-[5-chloro-1-(3-methylphenyl)sulfonylindol-2-yl]propanoic acid
CID 68675467
3-(1-ethyl-5-methylindol-2-yl)propanoic acid
CID 117121517
4-[(3-methylphenyl)methylsulfonyl]benzoic acid
CID 24710637
1-[2-(benzenesulfonyl)prop-2-enylsulfonyl]-4-methylbenzene
CID 40578886
5-methyl-N,2-diphenylindole-1-carboxamide
CID 25170726
2-[(2-bromophenoxy)methyl]-5-methyl-1-(4-methylphenyl)sulfonylindole
CID 102502829
3-(benzenesulfonylmethyl)-1-methylquinolin-2-one
CID 18801719
1-(2-octylindol-1-yl)ethanone
CID 16726259
5-methyl-1-(4-methylphenyl)sulfonylindol-2-ol
CID 90800425
phenyl 2-(4-methylphenyl)sulfonylacetate
CID 102223782

Frequently Asked Questions

What is the IUPAC name of 1-[2-(benzenesulfonylmethyl)-5-methylindol-1-yl]ethanone?
The IUPAC name of 1-[2-(benzenesulfonylmethyl)-5-methylindol-1-yl]ethanone (CID 13163020) is 1-[2-(benzenesulfonylmethyl)-5-methylindol-1-yl]ethanone.
What is the SMILES notation for 1-[2-(benzenesulfonylmethyl)-5-methylindol-1-yl]ethanone?
The canonical SMILES for 1-[2-(benzenesulfonylmethyl)-5-methylindol-1-yl]ethanone is CC(=O)n1c(CS(=O)(=O)c2ccccc2)cc2cc(C)ccc21.
What is the InChIKey of 1-[2-(benzenesulfonylmethyl)-5-methylindol-1-yl]ethanone?
The InChIKey is IVZILKTZQLOFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c1-13-8-9-18-15(10-13)11-16(19(18)14(2)20)12-23(21,22)17-6-4-3-5-7-17/h3-11H,12H2,1-2H3.
What are the key properties of 1-[2-(benzenesulfonylmethyl)-5-methylindol-1-yl]ethanone?
1-[2-(benzenesulfonylmethyl)-5-methylindol-1-yl]ethanone has a molecular weight of 327.41 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(benzenesulfonylmethyl)-5-methylindol-1-yl]ethanone is sourced from PubChem (CID 13163020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).