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

C17H17NO3S — CID 110737439

IUPAC1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1C
InChIInChI=1S/C17H17NO3S/c1-12-5-3-4-6-17(12)22(20,21)18-10-9-15-11-14(13(2)19)7-8-16(15)18/h3-8,11H,9-10H2,1-2H3
InChIKeyGBCNEMKOKVKFOK-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.95
Rot. Bonds3

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

1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone (PubChem CID 110737439) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone.

Molecular Properties

Compound Name1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
PubChem CID110737439
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1C
InChIInChI=1S/C17H17NO3S/c1-12-5-3-4-6-17(12)22(20,21)18-10-9-15-11-14(13(2)19)7-8-16(15)18/h3-8,11H,9-10H2,1-2H3
InChIKeyGBCNEMKOKVKFOK-UHFFFAOYSA-N
XLogP2.95
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-acetyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzonitrile
CID 110737760
1-[1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone
CID 110737425
4-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]benzoic acid
CID 110737435
methyl 1-(2,5-dimethylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylate
CID 31756213
1-[1-(2-methylsulfonylethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone
CID 102662170
ethyl 2-[(5-acetyl-2,3-dihydroindol-1-yl)sulfonyl]acetate
CID 102662175
1-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 102662224
3-(2,3-dihydroindol-1-ylsulfonyl)-4,5-dimethylbenzoic acid
CID 9235357
1-[1-(cyclopropylmethylsulfonyl)-2,3-dihydroindol-5-yl]ethanone
CID 102662186
1-(3-chloro-4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carboxylic acid
CID 78873415
ethane;1-(1-methyl-2,3-dihydroindol-5-yl)ethanone
CID 91428758
1-(2-chlorophenyl)sulfonyl-5-methyl-2,3-dihydroindol-6-amine
CID 83209711

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone?
The IUPAC name of 1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone (CID 110737439) is 1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone.
What is the SMILES notation for 1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone?
The canonical SMILES for 1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone is CC(=O)c1ccc2c(c1)CCN2S(=O)(=O)c1ccccc1C.
What is the InChIKey of 1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone?
The InChIKey is GBCNEMKOKVKFOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c1-12-5-3-4-6-17(12)22(20,21)18-10-9-15-11-14(13(2)19)7-8-16(15)18/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone?
1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone has a molecular weight of 315.39 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanone is sourced from PubChem (CID 110737439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).