(2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)formamido]-3-(1-methyl-1H-indol-3-yl)prop-2-enamide

• ChemBase ID: 192658
• Molecular Formular: C31H33N3O6
• Molecular Mass: 543.61022
• Monoisotopic Mass: 543.23693579
• SMILES: c1(cn(c2c1cccc2)C)/C=C(\NC(=O)c1cc(c(cc1)OC)OC)/C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)/C(=C/c1cn(c2c1cccc2)C)/NC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C31H33N3O6/c1-34-19-22(23-8-6-7-9-25(23)34)17-24(33-30(35)21-11-13-27(38-3)29(18-21)40-5)31(36)32-15-14-20-10-12-26(37-2)28(16-20)39-4/h6-13,16-19H,14-15H2,1-5H3,(H,32,36)(H,33,35)/b24-17-
• InChIKey: FNAVWNBEKSWIJW-ULJHMMPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)formamido]-3-(1-methyl-1H-indol-3-yl)prop-2-enamide
• IUPAC Traditional name: (2Z)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(3,4-dimethoxyphenyl)formamido]-3-(1-methylindol-3-yl)prop-2-enamide

Database IDs

• PubChem SID: 164248568
• PubChem CID: 16397888

CALCULATED PROPERTIES

• Acid pKa: 12.951044
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.774885
• LogD (pH = 7.4): 3.7748883
• Log P: 3.7748895
• Molar Refractivity: 154.7216 cm^3
• Polarizability: 59.62785 Å^3
• Polar Surface Area: 100.05 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds