3-bromo-2-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indol-4-one

• ChemBase ID: 228965
• Molecular Formular: C16H16BrNO
• Molecular Mass: 318.20834
• Monoisotopic Mass: 317.04152614
• SMILES: c12c(c(n(c1CCCC2=O)c1ccc(cc1)C)C)Br
• Canonical SMILES: Cc1ccc(cc1)n1c(C)c(c2c1CCCC2=O)Br
• InChI: InChI=1S/C16H16BrNO/c1-10-6-8-12(9-7-10)18-11(2)16(17)15-13(18)4-3-5-14(15)19/h6-9H,3-5H2,1-2H3
• InChIKey: UBWJJUNOYTYUMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-methyl-1-(4-methylphenyl)-4,5,6,7-tetrahydro-1H-indol-4-one
• IUPAC Traditional name: 3-bromo-2-methyl-1-(4-methylphenyl)-6,7-dihydro-5H-indol-4-one
• Synonyms: 3-Bromo-2-methyl-1-p-tolyl-1,5,6,7-tetrahydro-indol-4-one

Database IDs

• MDL Number: MFCD02707238
• PubChem SID: 164284875
• PubChem CID: 2321724

CALCULATED PROPERTIES

• Acid pKa: 15.93693
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3548
• LogD (pH = 7.4): 3.3548
• Log P: 3.3548
• Molar Refractivity: 91.9243 cm^3
• Polarizability: 31.215693 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 5.354

Product Information

• Purity: 95%