1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone

C12H13NO3S — CID 83919780

IUPAC1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone
SMILESCC(=O)c1cn(C)c2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C12H13NO3S/c1-8(14)11-7-13(2)12-6-9(17(3,15)16)4-5-10(11)12/h4-7H,1-3H3
InChIKeyCOGIFGHTTUKUOQ-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.78
Rot. Bonds2

About 1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone

1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone (PubChem CID 83919780) has the molecular formula C12H13NO3S and a molecular weight of 251.31 g/mol. Its IUPAC name is 1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone
PubChem CID83919780
Molecular FormulaC12H13NO3S
Molecular Weight251.31 g/mol
Exact Mass251.06
IUPAC Name1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone
SMILESCC(=O)c1cn(C)c2cc(S(C)(=O)=O)ccc12
InChIInChI=1S/C12H13NO3S/c1-8(14)11-7-13(2)12-6-9(17(3,15)16)4-5-10(11)12/h4-7H,1-3H3
InChIKeyCOGIFGHTTUKUOQ-UHFFFAOYSA-N
XLogP1.78
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6-fluoro-1-methylindol-3-yl)ethanone
CID 16751568
1-(1-methyl-6-methylsulfanylindol-3-yl)ethanone
CID 83917541
3-acetyl-1-methylindole-6-carboxylic acid
CID 59337680
6-methylsulfonyl-1-propan-2-ylindole-3-carboxylic acid
CID 22497218
1-methyl-5-(4-methylsulfonylphenyl)indole-3-carboxylic acid
CID 172654724
1-(5-hydroxy-1-methylindol-3-yl)ethanone
CID 23552929
1-(2-fluoro-5-methylsulfonylphenyl)ethanone
CID 83409937
6-methylsulfonylnaphthalene-1,4-dicarboxylic acid
CID 57081801
1-(5-methyl-[1,3]dioxolo[4,5-f]indol-7-yl)ethanone
CID 11171971
2-(methylamino)-3-(1-methyl-5-methylsulfonylindol-3-yl)propanoic acid
CID 83985062
1-methyl-6-methylsulfonylindole
CID 67305770
(3-bromo-2-methylphenyl)-(1,6-dimethylindol-3-yl)methanone
CID 116547071

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone?
The IUPAC name of 1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone (CID 83919780) is 1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone.
What is the SMILES notation for 1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone?
The canonical SMILES for 1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone is CC(=O)c1cn(C)c2cc(S(C)(=O)=O)ccc12.
What is the InChIKey of 1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone?
The InChIKey is COGIFGHTTUKUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3S/c1-8(14)11-7-13(2)12-6-9(17(3,15)16)4-5-10(11)12/h4-7H,1-3H3.
What are the key properties of 1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone?
1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone has a molecular weight of 251.31 g/mol, XLogP of 1.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-6-methylsulfonylindol-3-yl)ethanone is sourced from PubChem (CID 83919780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).