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

• ChemBase ID: 74638
• Molecular Formular: C19H18N2O
• Molecular Mass: 290.35902
• Monoisotopic Mass: 290.14191321
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H18N2O/c22-19(11-10-15-6-2-1-3-7-15)20-13-12-16-14-21-18-9-5-4-8-17(16)18/h1-11,14,21H,12-13H2,(H,20,22)
• InChIKey: YSNGDZDGGGVGHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-3-phenylprop-2-enamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-3-phenylprop-2-enamide
• Synonyms: N-(2-indol-3-ylethyl)-3-phenylprop-2-enamide

Database IDs

• MDL Number: MFCD00170475
• PubChem SID: 162039557
• PubChem CID: 823206

CALCULATED PROPERTIES

• Acid pKa: 15.823879
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 3.6646938
• LogD (pH = 7.4): 3.6647158
• Log P: 3.664716
• Molar Refractivity: 90.2329 cm^3
• Polarizability: 35.464565 Å^3
• Polar Surface Area: 44.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true