(2E)-1-(3,4-dimethoxyphenyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-en-1-one

• ChemBase ID: 192014
• Molecular Formular: C20H19NO4
• Molecular Mass: 337.36916
• Monoisotopic Mass: 337.13140809
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)/C=C/C(=O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc2c(c1)c(/C=C/C(=O)c1ccc(c(c1)OC)OC)c[nH]2
• InChI: InChI=1S/C20H19NO4/c1-23-15-6-7-17-16(11-15)14(12-21-17)4-8-18(22)13-5-9-19(24-2)20(10-13)25-3/h4-12,21H,1-3H3/b8-4+
• InChIKey: NGYSPSXVVWVPJB-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(3,4-dimethoxyphenyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(3,4-dimethoxyphenyl)-3-(5-methoxy-1H-indol-3-yl)prop-2-en-1-one

Database IDs

• PubChem SID: 164247924
• PubChem CID: 5936642

CALCULATED PROPERTIES

• Acid pKa: 16.251444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5160735
• LogD (pH = 7.4): 3.5160735
• Log P: 3.5160735
• Molar Refractivity: 97.3531 cm^3
• Polarizability: 38.093754 Å^3
• Polar Surface Area: 60.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds