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

• ChemBase ID: 59332
• Molecular Formular: C12H12BrNO
• Molecular Mass: 266.13378
• Monoisotopic Mass: 265.01022601
• SMILES: c1(c([nH]c2c1cccc2)C)C(=O)C(Br)C
• Canonical SMILES: CC(C(=O)c1c(C)[nH]c2c1cccc2)Br
• InChI: InChI=1S/C12H12BrNO/c1-7(13)12(15)11-8(2)14-10-6-4-3-5-9(10)11/h3-7,14H,1-2H3
• InChIKey: JWQKHKFFXCCSMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11182377
• PubChem SID: 162064095
• PubChem CID: 12230064

CALCULATED PROPERTIES

• Acid pKa: 13.454028
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.12082
• LogD (pH = 7.4): 3.1208196
• Log P: 3.12082
• Molar Refractivity: 64.9276 cm^3
• Polarizability: 25.47088 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false