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

• ChemBase ID: 181175
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: n1(c2c(c3c1ccc(c3)C)CCCC2=O)C
• Canonical SMILES: Cc1ccc2c(c1)c1CCCC(=O)c1n2C
• InChI: InChI=1S/C14H15NO/c1-9-6-7-12-11(8-9)10-4-3-5-13(16)14(10)15(12)2/h6-8H,3-5H2,1-2H3
• InChIKey: HUCYGURJOMKPRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237085
• PubChem CID: 684308

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 17.100954
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0369852
• LogD (pH = 7.4): 3.0369852
• Log P: 3.0369852
• Molar Refractivity: 65.2286 cm^3
• Polarizability: 25.796587 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 0

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds