2-bromo-1-(2,6-dimethyl-1H-indol-3-yl)propan-1-one

• ChemBase ID: 59008
• Molecular Formular: C13H14BrNO
• Molecular Mass: 280.16036
• Monoisotopic Mass: 279.02587607
• SMILES: c12cc(ccc1c(c([nH]2)C)C(=O)C(C)Br)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(c2C(=O)C(Br)C)C
• InChI: InChI=1S/C13H14BrNO/c1-7-4-5-10-11(6-7)15-9(3)12(10)13(16)8(2)14/h4-6,8,15H,1-3H3
• InChIKey: JZURJGJLYVEGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(2,6-dimethyl-1H-indol-3-yl)propan-1-one
• IUPAC Traditional name: 2-bromo-1-(2,6-dimethyl-1H-indol-3-yl)propan-1-one
• Synonyms: 2-Bromo-1-(2,6-dimethyl-1H-indol-3-yl)propan-1-one

Database IDs

• MDL Number: MFCD03848194
• PubChem SID: 162063771
• PubChem CID: 2771963

CALCULATED PROPERTIES

• Acid pKa: 13.654496
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6342413
• LogD (pH = 7.4): 3.634241
• Log P: 3.6342413
• Molar Refractivity: 69.9688 cm^3
• Polarizability: 27.22694 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