1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one

C13H17NO3S — CID 116596820

IUPAC1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1Cc2ccccc2N1
InChIInChI=1S/C13H17NO3S/c1-18(16,17)8-4-7-13(15)12-9-10-5-2-3-6-11(10)14-12/h2-3,5-6,12,14H,4,7-9H2,1H3
InChIKeyFXJMWOPQASGJGL-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.42
Rot. Bonds5

About 1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one

1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one (PubChem CID 116596820) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one
PubChem CID116596820
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one
SMILESCS(=O)(=O)CCCC(=O)C1Cc2ccccc2N1
InChIInChI=1S/C13H17NO3S/c1-18(16,17)8-4-7-13(15)12-9-10-5-2-3-6-11(10)14-12/h2-3,5-6,12,14H,4,7-9H2,1H3
InChIKeyFXJMWOPQASGJGL-UHFFFAOYSA-N
XLogP1.42
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1H-indol-2-yl)-4-phenylbutan-1-one
CID 116596816
1-[(2S)-2,3-dihydro-1H-indol-2-yl]propan-1-one
CID 67580634
N-methyl-N-(2-methylsulfonylethyl)-2,3-dihydro-1H-indole-2-carboxamide
CID 80567418
1-(2,3-dihydro-1H-indol-2-yl)-4,4,4-trifluorobutan-1-one
CID 116596983
N-methylsulfonyl-2,3-dihydro-1H-indole-2-carboxamide
CID 103287754
1-(2,3-dihydro-1H-inden-1-yl)-4-methylsulfonylbutan-1-one
CID 65407807
bis(2,3-dihydro-1H-indol-2-yl)methanone
CID 174436301
1-(2,3-dihydro-1H-indol-2-yl)-2-propan-2-yloxyethanone
CID 116596831
2,3-dihydro-1H-indole-2-carboxylic acid;methanol
CID 174391428
N,N-dimethyl-2,3-dihydro-1H-indole-2-carboxamide
CID 18184482
methyl 3-[[(2S)-2,3-dihydro-1H-indole-2-carbonyl]amino]propanoate;hydrochloride
CID 67874407
N-[2-(methanesulfonamido)-2-methylpropyl]-2,3-dihydro-1H-indole-2-carboxamide
CID 77008814

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one?
The IUPAC name of 1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one (CID 116596820) is 1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one.
What is the SMILES notation for 1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one?
The canonical SMILES for 1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one is CS(=O)(=O)CCCC(=O)C1Cc2ccccc2N1.
What is the InChIKey of 1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one?
The InChIKey is FXJMWOPQASGJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-18(16,17)8-4-7-13(15)12-9-10-5-2-3-6-11(10)14-12/h2-3,5-6,12,14H,4,7-9H2,1H3.
What are the key properties of 1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one?
1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one has a molecular weight of 267.35 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-indol-2-yl)-4-methylsulfonylbutan-1-one is sourced from PubChem (CID 116596820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).