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

• ChemBase ID: 187157
• Molecular Formular: C28H27N3O4
• Molecular Mass: 469.53168
• Monoisotopic Mass: 469.20015636
• SMILES: C(=C\c1cc(c(cc1)OC)OC)(/NC(=O)c1ccccc1)\C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1cc(ccc1OC)/C=C(\C(=O)NCCc1c[nH]c2c1cccc2)/NC(=O)c1ccccc1
• InChI: InChI=1S/C28H27N3O4/c1-34-25-13-12-19(17-26(25)35-2)16-24(31-27(32)20-8-4-3-5-9-20)28(33)29-15-14-21-18-30-23-11-7-6-10-22(21)23/h3-13,16-18,30H,14-15H2,1-2H3,(H,29,33)(H,31,32)/b24-16+
• InChIKey: VMRKRZWZLBHOIO-LFVJCYFKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243067
• PubChem CID: 5829571

CALCULATED PROPERTIES

• Acid pKa: 13.242545
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8665512
• LogD (pH = 7.4): 3.8665552
• Log P: 3.866556
• Molar Refractivity: 136.8985 cm^3
• Polarizability: 52.83983 Å^3
• Polar Surface Area: 92.45 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds