(2E)-1-(3,4-dimethoxyphenyl)-3-(1-methyl-1H-indol-3-yl)prop-2-en-1-one

• ChemBase ID: 192767
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: n1(cc(c2c1cccc2)/C=C/C(=O)c1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(ccc1OC)C(=O)/C=C/c1cn(c2c1cccc2)C
• InChI: InChI=1S/C20H19NO3/c1-21-13-15(16-6-4-5-7-17(16)21)8-10-18(22)14-9-11-19(23-2)20(12-14)24-3/h4-13H,1-3H3/b10-8+
• InChIKey: LULYOGXTDKRPBQ-CSKARUKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(3,4-dimethoxyphenyl)-3-(1-methyl-1H-indol-3-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(3,4-dimethoxyphenyl)-3-(1-methylindol-3-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164248677
• PubChem CID: 5890057

CALCULATED PROPERTIES

• Acid pKa: 16.510359
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.897421
• LogD (pH = 7.4): 3.897421
• Log P: 3.897421
• Molar Refractivity: 95.7866 cm^3
• Polarizability: 37.360535 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds