(2E)-N-[2-(1H-indol-3-ylformamido)ethyl]-3-phenylprop-2-enamide

• ChemBase ID: 221041
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCNC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCCNC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H19N3O2/c24-19(11-10-15-6-2-1-3-7-15)21-12-13-22-20(25)17-14-23-18-9-5-4-8-16(17)18/h1-11,14,23H,12-13H2,(H,21,24)(H,22,25)/b11-10+
• InChIKey: BQEXMEUGINAOFA-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-[2-(1H-indol-3-ylformamido)ethyl]-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-[2-(1H-indol-3-ylformamido)ethyl]-3-phenylprop-2-enamide

Database IDs

• PubChem SID: 164276951
• PubChem CID: 42507163

CALCULATED PROPERTIES

• Acid pKa: 12.416618
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 2.5275984
• LogD (pH = 7.4): 2.5276146
• Log P: 2.527619
• Molar Refractivity: 98.9294 cm^3
• Polarizability: 38.232414 Å^3
• Polar Surface Area: 73.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds