3-bromo-9-methyl-2,3,4,9-tetrahydro-1H-carbazol-4-one

• ChemBase ID: 84700
• Molecular Formular: C13H12BrNO
• Molecular Mass: 278.14448
• Monoisotopic Mass: 277.01022601
• SMILES: n1(c2c(c3ccccc13)C(=O)C(CC2)Br)C
• Canonical SMILES: BrC1CCc2c(C1=O)c1ccccc1n2C
• InChI: InChI=1S/C13H12BrNO/c1-15-10-5-3-2-4-8(10)12-11(15)7-6-9(14)13(12)16/h2-5,9H,6-7H2,1H3
• InChIKey: KDHMEONTWSIORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-9-methyl-2,3,4,9-tetrahydro-1H-carbazol-4-one
• IUPAC Traditional name: 3-bromo-9-methyl-2,3-dihydro-1H-carbazol-4-one
• Synonyms: 3-bromo-9-methyl-2,3,4,9-tetrahydro-1H-4-carbazolone

Database IDs

• MDL Number: MFCD01312957
• PubChem SID: 162071816
• PubChem CID: 3510108

CALCULATED PROPERTIES

• Acid pKa: 15.373915
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0366776
• LogD (pH = 7.4): 3.0366776
• Log P: 3.0366776
• Molar Refractivity: 67.8681 cm^3
• Polarizability: 26.583881 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true