2-chloro-1-(1-methanesulfonyl-2-methyl-2,3-dihydro-1H-indol-5-yl)ethan-1-one

• ChemBase ID: 247416
• Molecular Formular: C12H14ClNO3S
• Molecular Mass: 287.76246
• Monoisotopic Mass: 287.03829199
• SMILES: S(=O)(=O)(N1c2c(CC1C)cc(C(=O)CCl)cc2)C
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)CC(N2S(=O)(=O)C)C
• InChI: InChI=1S/C12H14ClNO3S/c1-8-5-10-6-9(12(15)7-13)3-4-11(10)14(8)18(2,16)17/h3-4,6,8H,5,7H2,1-2H3
• InChIKey: XMQKAOPPPSIZOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(1-methanesulfonyl-2-methyl-2,3-dihydro-1H-indol-5-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(1-methanesulfonyl-2-methyl-2,3-dihydroindol-5-yl)ethanone
• Synonyms: 2-chloro-1-[2-methyl-1-(methylsulfonyl)-2,3-dihydro-1H-indol-5-yl]ethanone

Database IDs

• MDL Number: MFCD06655427
• PubChem SID: 164303326
• PubChem CID: 4962036

CALCULATED PROPERTIES

• Acid pKa: 15.552941
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1215159
• LogD (pH = 7.4): 1.1215159
• Log P: 1.1215159
• Molar Refractivity: 70.5223 cm^3
• Polarizability: 27.89415 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.654

Product Information

• Purity: 95%