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

• ChemBase ID: 263222
• Molecular Formular: C11H10BrNO
• Molecular Mass: 252.1072
• Monoisotopic Mass: 250.99457595
• SMILES: c1(cn(c2c1cccc2)C)C(=O)CBr
• Canonical SMILES: BrCC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C11H10BrNO/c1-13-7-9(11(14)6-12)8-4-2-3-5-10(8)13/h2-5,7H,6H2,1H3
• InChIKey: CDJRALKVAHFNMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182401
• PubChem SID: 164319132
• PubChem CID: 43144161

CALCULATED PROPERTIES

• Acid pKa: 15.133865
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5761704
• LogD (pH = 7.4): 2.5761704
• Log P: 2.5761704
• Molar Refractivity: 60.1807 cm^3
• Polarizability: 23.637379 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.473

Product Information

• Purity: 95%