(2E)-N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}-3-phenylprop-2-enamide

• ChemBase ID: 221941
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(cn(c2c1cccc2)C)C(=O)NCCNC(=O)/C=C/c1ccccc1
• Canonical SMILES: O=C(/C=C/c1ccccc1)NCCNC(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C21H21N3O2/c1-24-15-18(17-9-5-6-10-19(17)24)21(26)23-14-13-22-20(25)12-11-16-7-3-2-4-8-16/h2-12,15H,13-14H2,1H3,(H,22,25)(H,23,26)/b12-11+
• InChIKey: ZUJUZDVTKFJZCH-VAWYXSNFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{2-[(1-methyl-1H-indol-3-yl)formamido]ethyl}-3-phenylprop-2-enamide
• IUPAC Traditional name: (2E)-N-{2-[(1-methylindol-3-yl)formamido]ethyl}-3-phenylprop-2-enamide

Database IDs

• PubChem SID: 164277851
• PubChem CID: 39377461

CALCULATED PROPERTIES

• Acid pKa: 15.078277
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.7512743
• LogD (pH = 7.4): 2.7512949
• Log P: 2.751295
• Molar Refractivity: 103.8261 cm^3
• Polarizability: 39.99488 Å^3
• Polar Surface Area: 63.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds