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

• ChemBase ID: 192815
• Molecular Formular: C29H26N4O2
• Molecular Mass: 462.54234
• Monoisotopic Mass: 462.20557609
• SMILES: c1(cn(c2c1cccc2)C)/C=C(/NC(=O)c1ccccc1)\C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(/C(=C\c1cn(c2c1cccc2)C)/NC(=O)c1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C29H26N4O2/c1-33-19-22(24-12-6-8-14-27(24)33)17-26(32-28(34)20-9-3-2-4-10-20)29(35)30-16-15-21-18-31-25-13-7-5-11-23(21)25/h2-14,17-19,31H,15-16H2,1H3,(H,30,35)(H,32,34)/b26-17+
• InChIKey: XOTWCCUIMIWUTI-YZSQISJMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248725
• PubChem CID: 5938158

CALCULATED PROPERTIES

• Acid pKa: 13.243417
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 4.504332
• LogD (pH = 7.4): 4.504336
• Log P: 4.5043364
• Molar Refractivity: 139.9553 cm^3
• Polarizability: 54.847492 Å^3
• Polar Surface Area: 78.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds