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

• ChemBase ID: 53605
• Molecular Formular: C18H21NO
• Molecular Mass: 267.36544
• Monoisotopic Mass: 267.1623143
• SMILES: c12[nH]c3c(c1CCCC2=O)cc(cc3)C1CCCCC1
• Canonical SMILES: O=C1CCCc2c1[nH]c1c2cc(cc1)C1CCCCC1
• InChI: InChI=1S/C18H21NO/c20-17-8-4-7-14-15-11-13(12-5-2-1-3-6-12)9-10-16(15)19-18(14)17/h9-12,19H,1-8H2
• InChIKey: VSAHOUURMCGEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00427056
• PubChem SID: 162058368
• PubChem CID: 534282

CALCULATED PROPERTIES

• Acid pKa: 12.552681
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.414877
• LogD (pH = 7.4): 4.4148746
• Log P: 4.414877
• Molar Refractivity: 81.4823 cm^3
• Polarizability: 32.524506 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false