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

• ChemBase ID: 254272
• Molecular Formular: C13H16BrNO
• Molecular Mass: 282.17624
• Monoisotopic Mass: 281.04152614
• SMILES: N1(C(=O)C(Br)C(C)C)c2c(CC1)cccc2
• Canonical SMILES: CC(C(C(=O)N1CCc2c1cccc2)Br)C
• InChI: InChI=1S/C13H16BrNO/c1-9(2)12(14)13(16)15-8-7-10-5-3-4-6-11(10)15/h3-6,9,12H,7-8H2,1-2H3
• InChIKey: FJROJZJTUGYSJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09940757
• PubChem SID: 164310182
• PubChem CID: 24701659

CALCULATED PROPERTIES

• Acid pKa: 18.81752
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2940092
• LogD (pH = 7.4): 3.2940092
• Log P: 3.2940092
• Molar Refractivity: 68.5727 cm^3
• Polarizability: 26.337927 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 111 - 113°C
• Hydrophobicity(logP): 3.572

Product Information

• Purity: 95%