2-bromo-1-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 262387
• Molecular Formular: C11H10BrNO
• Molecular Mass: 252.1072
• Monoisotopic Mass: 250.99457595
• SMILES: c1(c([nH]c2c1cccc2)C)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C11H10BrNO/c1-7-11(10(14)6-12)8-4-2-3-5-9(8)13-7/h2-5,13H,6H2,1H3
• InChIKey: IRPYVISZFBCCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-bromo-1-(2-methyl-1H-indol-3-yl)ethanone
• Synonyms: 2-bromo-1-(2-methyl-1H-indol-3-yl)ethan-1-one

Database IDs

• MDL Number: MFCD11103552
• PubChem SID: 164318297
• PubChem CID: 12230069

CALCULATED PROPERTIES

• Acid pKa: 13.483465
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5520558
• LogD (pH = 7.4): 2.5520554
• Log P: 2.5520558
• Molar Refractivity: 60.4337 cm^3
• Polarizability: 23.639105 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 2.731

Product Information

• Purity: 95%