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

• ChemBase ID: 187477
• Molecular Formular: C27H25N3O3
• Molecular Mass: 439.5057
• Monoisotopic Mass: 439.18959168
• SMILES: C(=C\c1ccc(cc1)OC)(/NC(=O)c1ccccc1)\C(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: COc1ccc(cc1)/C=C(\C(=O)NCCc1c[nH]c2c1cccc2)/NC(=O)c1ccccc1
• InChI: InChI=1S/C27H25N3O3/c1-33-22-13-11-19(12-14-22)17-25(30-26(31)20-7-3-2-4-8-20)27(32)28-16-15-21-18-29-24-10-6-5-9-23(21)24/h2-14,17-18,29H,15-16H2,1H3,(H,28,32)(H,30,31)/b25-17+
• InChIKey: XCDYRPLRLMEVIW-KOEQRZSOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243387
• PubChem CID: 5896046

CALCULATED PROPERTIES

• Acid pKa: 13.244172
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.0242224
• LogD (pH = 7.4): 4.0242267
• Log P: 4.024227
• Molar Refractivity: 130.4353 cm^3
• Polarizability: 50.337433 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds