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

• ChemBase ID: 122504
• Molecular Formular: C11H12ClNO3S
• Molecular Mass: 273.73588
• Monoisotopic Mass: 273.02264193
• SMILES: S(=O)(=O)(N1c2c(cc(C(=O)CCl)cc2)CC1)C
• Canonical SMILES: ClCC(=O)c1ccc2c(c1)CCN2S(=O)(=O)C
• InChI: InChI=1S/C11H12ClNO3S/c1-17(15,16)13-5-4-8-6-9(11(14)7-12)2-3-10(8)13/h2-3,6H,4-5,7H2,1H3
• InChIKey: AWJIBLWYVHZNLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06378262
• PubChem SID: 162216857
• PubChem CID: 2526111

CALCULATED PROPERTIES

• Acid pKa: 15.556413
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7049409
• LogD (pH = 7.4): 0.7049409
• Log P: 0.7049409
• Molar Refractivity: 66.1035 cm^3
• Polarizability: 26.067797 Å^3
• Polar Surface Area: 54.45 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 1.135

Product Information

• Purity: 95%