2-bromo-1-[1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]ethan-1-one

• ChemBase ID: 115343
• Molecular Formular: C17H14BrNO3S
• Molecular Mass: 392.26696
• Monoisotopic Mass: 390.98777631
• SMILES: S(=O)(=O)(n1cc(c2c1cccc2)C(=O)CBr)c1ccc(cc1)C
• Canonical SMILES: BrCC(=O)c1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H14BrNO3S/c1-12-6-8-13(9-7-12)23(21,22)19-11-15(17(20)10-18)14-4-2-3-5-16(14)19/h2-9,11H,10H2,1H3
• InChIKey: GORVQBWFYOJMDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[1-(4-methylbenzenesulfonyl)-1H-indol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[1-(4-methylbenzenesulfonyl)indol-3-yl]ethanone
• Synonyms: 2-Bromo-1-{1-[(4-methylphenyl)sulfonyl]-1H-indol-3-yl}ethanone

Database IDs

• MDL Number: MFCD16496226
• PubChem SID: 162101263
• PubChem CID: 15487070

CALCULATED PROPERTIES

• Acid pKa: 14.951195
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7952898
• LogD (pH = 7.4): 3.7952898
• Log P: 3.7952898
• Molar Refractivity: 93.3455 cm^3
• Polarizability: 37.38292 Å^3
• Polar Surface Area: 56.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.818

Product Information

• Purity: 95+%