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

• ChemBase ID: 36085
• Molecular Formular: C13H14BrNO
• Molecular Mass: 280.16036
• Monoisotopic Mass: 279.02587607
• SMILES: c1cc2c(cc1)c(c([nH]2)C)C(=O)C(CBr)C
• Canonical SMILES: BrCC(C(=O)c1c(C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C13H14BrNO/c1-8(7-14)13(16)12-9(2)15-11-6-4-3-5-10(11)12/h3-6,8,15H,7H2,1-2H3
• InChIKey: JRDQGDOFMHHYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027492
• PubChem SID: 160999392
• PubChem CID: 25219878

CALCULATED PROPERTIES

• Acid pKa: 13.571828
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3320549
• LogD (pH = 7.4): 3.3320544
• Log P: 3.3320549
• Molar Refractivity: 69.7076 cm^3
• Polarizability: 27.297596 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false