(2E)-N-(1H-indol-3-yl)-3-phenylprop-2-enamide

• ChemBase ID: 225584
• Molecular Formular: C17H14N2O
• Molecular Mass: 262.30586
• Monoisotopic Mass: 262.11061308
• SMILES: c1(c2c([nH]c1)cccc2)NC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(Nc1c[nH]c2c1cccc2)/C=C/c1ccccc1
• InChI: InChI=1S/C17H14N2O/c20-17(11-10-13-6-2-1-3-7-13)19-16-12-18-15-9-5-4-8-14(15)16/h1-12,18H,(H,19,20)/b11-10+
• InChIKey: MJUYAOOJOHATBR-ZHACJKMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-(1H-indol-3-yl)-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-(1H-indol-3-yl)-3-phenylprop-2-enamide

Database IDs

• PubChem SID: 164281494
• PubChem CID: 71753369

CALCULATED PROPERTIES

• Acid pKa: 12.864941
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.66915
• LogD (pH = 7.4): 3.6691487
• Log P: 3.66915
• Molar Refractivity: 82.4237 cm^3
• Polarizability: 31.763239 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds