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

• ChemBase ID: 36081
• Molecular Formular: C14H16BrNO
• Molecular Mass: 294.18694
• Monoisotopic Mass: 293.04152614
• SMILES: c1cc2c(cc1)c(c(n2C)C)C(=O)C(CBr)C
• Canonical SMILES: BrCC(C(=O)c1c(C)n(c2c1cccc2)C)C
• InChI: InChI=1S/C14H16BrNO/c1-9(8-15)14(17)13-10(2)16(3)12-7-5-4-6-11(12)13/h4-7,9H,8H2,1-3H3
• InChIKey: CVGKEZDBKVTMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12027488
• PubChem SID: 160999388
• PubChem CID: 25219874

CALCULATED PROPERTIES

• Acid pKa: 15.942197
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5557308
• LogD (pH = 7.4): 3.5557308
• Log P: 3.5557308
• Molar Refractivity: 74.6043 cm^3
• Polarizability: 29.052944 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false