2-(1H-indol-3-yl)cyclohexan-1-one

• ChemBase ID: 181951
• Molecular Formular: C14H15NO
• Molecular Mass: 213.275
• Monoisotopic Mass: 213.11536411
• SMILES: c1(c[nH]c2c1cccc2)C1C(=O)CCCC1
• Canonical SMILES: O=C1CCCCC1c1c[nH]c2c1cccc2
• InChI: InChI=1S/C14H15NO/c16-14-8-4-2-6-11(14)12-9-15-13-7-3-1-5-10(12)13/h1,3,5,7,9,11,15H,2,4,6,8H2
• InChIKey: FXBDTNJPFPZNSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)cyclohexan-1-one
• IUPAC Traditional name: 2-(1H-indol-3-yl)cyclohexan-1-one

Database IDs

• PubChem SID: 164237861
• PubChem CID: 3766855

CALCULATED PROPERTIES

• Acid pKa: 15.021535
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2637465
• LogD (pH = 7.4): 3.2637465
• Log P: 3.2637465
• Molar Refractivity: 64.0034 cm^3
• Polarizability: 25.97491 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds