6-(2-methylpropoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-one

• ChemBase ID: 186638
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c12[nH]c3c(c1CCCC2=O)cc(OCC(C)C)cc3
• Canonical SMILES: CC(COc1ccc2c(c1)c1CCCC(=O)c1[nH]2)C
• InChI: InChI=1S/C16H19NO2/c1-10(2)9-19-11-6-7-14-13(8-11)12-4-3-5-15(18)16(12)17-14/h6-8,10,17H,3-5,9H2,1-2H3
• InChIKey: HECYQAMBHBDMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methylpropoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-one
• IUPAC Traditional name: 6-(2-methylpropoxy)-2,3,4,9-tetrahydrocarbazol-1-one

Database IDs

• PubChem SID: 164242548
• PubChem CID: 686164

CALCULATED PROPERTIES

• Acid pKa: 12.677147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3865197
• LogD (pH = 7.4): 3.3865178
• Log P: 3.3865197
• Molar Refractivity: 75.4981 cm^3
• Polarizability: 30.29044 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds