2-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione

• ChemBase ID: 182376
• Molecular Formular: C22H21NO3
• Molecular Mass: 347.40704
• Monoisotopic Mass: 347.15214354
• SMILES: C1(C(=O)CC(CC1=O)c1ccc(cc1)OC)Cc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)C(C(=O)C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H21NO3/c1-26-17-8-6-14(7-9-17)15-11-21(24)19(22(25)12-15)10-16-13-23-20-5-3-2-4-18(16)20/h2-9,13,15,19,23H,10-12H2,1H3
• InChIKey: MMAOBEKOZJMNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione
• IUPAC Traditional name: 2-(1H-indol-3-ylmethyl)-5-(4-methoxyphenyl)cyclohexane-1,3-dione

Database IDs

• PubChem SID: 164238286
• PubChem CID: 4309450

CALCULATED PROPERTIES

• Acid pKa: 12.865405
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3041835
• LogD (pH = 7.4): 4.304182
• Log P: 4.3041835
• Molar Refractivity: 100.4044 cm^3
• Polarizability: 39.966957 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds