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

• ChemBase ID: 182808
• Molecular Formular: C22H19NO3
• Molecular Mass: 345.39116
• Monoisotopic Mass: 345.13649347
• SMILES: C\1(=C\c2c[nH]c3c2cccc3)/C(=O)CC(CC1=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)/C(=C/c2c[nH]c3c2cccc3)/C(=O)C1
• InChI: InChI=1S/C22H19NO3/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/h2-10,13,15,23H,11-12H2,1H3/b19-10-
• InChIKey: WUFCTTXGDYSOII-GRSHGNNSSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238718
• PubChem CID: 739226

CALCULATED PROPERTIES

• Acid pKa: 15.926149
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2372713
• LogD (pH = 7.4): 4.2372713
• Log P: 4.2372713
• Molar Refractivity: 101.2803 cm^3
• Polarizability: 39.806908 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds