6,8-dimethyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase ID: 124540
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c12[nH]c3c(c1CCCC2=O)cc(cc3C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c1CCCC(=O)c1[nH]2
• InChI: InChI=1S/C14H15NO/c1-8-6-9(2)13-11(7-8)10-4-3-5-12(16)14(10)15-13/h6-7,15H,3-5H2,1-2H3
• InChIKey: WQRKPWGGBANMOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dimethyl-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC Traditional name: 6,8-dimethyl-2,3,4,9-tetrahydrocarbazol-1-one
• Synonyms: 6,8-dimethyl-2,3,4,9-tetrahydro-1H-carbazol-1-one

Database IDs

• CAS Number: 40712-95-6
• MDL Number: MFCD01327447
• PubChem SID: 162218893
• PubChem CID: 805259

CALCULATED PROPERTIES

• Acid pKa: 12.955475
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.3267305
• LogD (pH = 7.4): 3.3267295
• Log P: 3.3267305
• Molar Refractivity: 65.3731 cm^3
• Polarizability: 25.800274 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true