2-bromo-3-methyl-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)butan-1-one

• ChemBase ID: 254265
• Molecular Formular: C14H18BrNO
• Molecular Mass: 296.20282
• Monoisotopic Mass: 295.0571762
• SMILES: N1(C(=O)C(Br)C(C)C)C(Cc2c1cccc2)C
• Canonical SMILES: CC(C(C(=O)N1C(C)Cc2c1cccc2)Br)C
• InChI: InChI=1S/C14H18BrNO/c1-9(2)13(15)14(17)16-10(3)8-11-6-4-5-7-12(11)16/h4-7,9-10,13H,8H2,1-3H3
• InChIKey: LINUSAIVNURIDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)butan-1-one
• IUPAC Traditional name: 2-bromo-3-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)butan-1-one
• Synonyms: 2-bromo-3-methyl-1-(2-methyl-2,3-dihydro-1H-indol-1-yl)butan-1-one

Database IDs

• MDL Number: MFCD09940142
• PubChem SID: 164310175
• PubChem CID: 24701088

CALCULATED PROPERTIES

• Acid pKa: 18.794786
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7105844
• LogD (pH = 7.4): 3.7105844
• Log P: 3.7105844
• Molar Refractivity: 72.9915 cm^3
• Polarizability: 28.163645 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.091

Product Information

• Purity: 95%