2-(1H-indol-3-ylmethyl)-5-phenylcyclohexane-1,3-dione

• ChemBase ID: 183043
• Molecular Formular: C21H19NO2
• Molecular Mass: 317.38106
• Monoisotopic Mass: 317.14157885
• SMILES: C1(C(=O)CC(CC1=O)c1ccccc1)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C1CC(CC(=O)C1Cc1c[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C21H19NO2/c23-20-11-15(14-6-2-1-3-7-14)12-21(24)18(20)10-16-13-22-19-9-5-4-8-17(16)19/h1-9,13,15,18,22H,10-12H2
• InChIKey: LLGUMXIZWGOFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-ylmethyl)-5-phenylcyclohexane-1,3-dione
• IUPAC Traditional name: 2-(1H-indol-3-ylmethyl)-5-phenylcyclohexane-1,3-dione

Database IDs

• PubChem SID: 164238953
• PubChem CID: 928188

CALCULATED PROPERTIES

• Acid pKa: 12.837174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.461855
• LogD (pH = 7.4): 4.4618535
• Log P: 4.461855
• Molar Refractivity: 93.9412 cm^3
• Polarizability: 37.47846 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds