1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone

C13H17NO5S2 — CID 102662170

IUPAC1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CCN2S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C13H17NO5S2/c1-10(15)11-3-4-13-12(9-11)5-6-14(13)21(18,19)8-7-20(2,16)17/h3-4,9H,5-8H2,1-2H3
InChIKeyKGUZMWSWFVNOKC-UHFFFAOYSA-N
MW331.42 g/mol
LogP0.63
Rot. Bonds5

About 1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone

1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone (PubChem CID 102662170) has the molecular formula C13H17NO5S2 and a molecular weight of 331.42 g/mol. Its IUPAC name is 1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone
PubChem CID102662170
Molecular FormulaC13H17NO5S2
Molecular Weight331.42 g/mol
Exact Mass331.05
IUPAC Name1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CCN2S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C13H17NO5S2/c1-10(15)11-3-4-13-12(9-11)5-6-14(13)21(18,19)8-7-20(2,16)17/h3-4,9H,5-8H2,1-2H3
InChIKeyKGUZMWSWFVNOKC-UHFFFAOYSA-N
XLogP0.63
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(cyclopropylmethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone
CID 102662186
ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate
CID 102662175
4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
CID 110737435
1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737439
1-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 102662224
1-butylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 43142373
1-[1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737425
ethane;1-(1-methyl-2,3-dihydroindol-5-yl)ethanone
CID 91428758
5-iodo-1-propylsulfonyl-2,3-dihydroindole
CID 129452194
1-propylsulfonyl-2,3-dihydroindole-6-carboxylic acid
CID 113382378
(1-methylsulfonyl-2,3-dihydroindol-5-yl)-pyrrolidin-1-ylmethanone
CID 4267246
1-[1-(2-bromoprop-2-enyl)-2,3-dihydroindol-5-yl]ethanone
CID 102662312

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone?
The IUPAC name of 1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone (CID 102662170) is 1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone.
What is the SMILES notation for 1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone?
The canonical SMILES for 1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone is CC(=O)c1ccc2c(c1)CCN2S(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of 1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone?
The InChIKey is KGUZMWSWFVNOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S2/c1-10(15)11-3-4-13-12(9-11)5-6-14(13)21(18,19)8-7-20(2,16)17/h3-4,9H,5-8H2,1-2H3.
What are the key properties of 1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone?
1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone has a molecular weight of 331.42 g/mol, XLogP of 0.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone is sourced from PubChem (CID 102662170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).