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

• ChemBase ID: 189866
• Molecular Formular: C29H29N3O5
• Molecular Mass: 499.55766
• Monoisotopic Mass: 499.21072104
• SMILES: C(=C\c1cc(c(cc1)OC)OC)(/NC(=O)c1ccc(cc1)OC)\C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C(\C(=O)NCCc1c[nH]c2c1cccc2)/NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C29H29N3O5/c1-35-22-11-9-20(10-12-22)28(33)32-25(16-19-8-13-26(36-2)27(17-19)37-3)29(34)30-15-14-21-18-31-24-7-5-4-6-23(21)24/h4-13,16-18,31H,14-15H2,1-3H3,(H,30,34)(H,32,33)/b25-16+
• InChIKey: WSXAXSJHXJXWJI-PCLIKHOPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245776
• PubChem CID: 1582498

CALCULATED PROPERTIES

• Acid pKa: 13.306519
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.70888
• LogD (pH = 7.4): 3.7088842
• Log P: 3.7088847
• Molar Refractivity: 143.3617 cm^3
• Polarizability: 55.34752 Å^3
• Polar Surface Area: 101.68 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds