6-methyl-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-one

• ChemBase ID: 209330
• Molecular Formular: C13H15NO
• Molecular Mass: 201.2643
• Monoisotopic Mass: 201.11536411
• SMILES: N1C2C(c3c1ccc(c3)C)CCCC2=O
• Canonical SMILES: O=C1CCCC2C1Nc1c2cc(cc1)C
• InChI: InChI=1S/C13H15NO/c1-8-5-6-11-10(7-8)9-3-2-4-12(15)13(9)14-11/h5-7,9,13-14H,2-4H2,1H3
• InChIKey: KQAOLVJMYZHVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-one
• IUPAC Traditional name: 6-methyl-2,3,4,4a,9,9a-hexahydrocarbazol-1-one

Database IDs

• PubChem SID: 164265240
• PubChem CID: 4835370

CALCULATED PROPERTIES

• Acid pKa: 16.586409
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6202855
• LogD (pH = 7.4): 2.6206768
• Log P: 2.6206818
• Molar Refractivity: 61.2799 cm^3
• Polarizability: 22.89484 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds