2-cyano-3-(5-methoxy-1H-indol-3-yl)-N-(2-phenylethyl)propanamide

• ChemBase ID: 224774
• Molecular Formular: C21H21N3O2
• Molecular Mass: 347.41034
• Monoisotopic Mass: 347.16337693
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)CC(C(=O)NCCc1ccccc1)C#N
• Canonical SMILES: N#CC(C(=O)NCCc1ccccc1)Cc1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C21H21N3O2/c1-26-18-7-8-20-19(12-18)17(14-24-20)11-16(13-22)21(25)23-10-9-15-5-3-2-4-6-15/h2-8,12,14,16,24H,9-11H2,1H3,(H,23,25)
• InChIKey: ISDZXIHXINBWTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-3-(5-methoxy-1H-indol-3-yl)-N-(2-phenylethyl)propanamide
• IUPAC Traditional name: 2-cyano-3-(5-methoxy-1H-indol-3-yl)-N-(2-phenylethyl)propanamide

Database IDs

• PubChem SID: 164280684
• PubChem CID: 51053635

CALCULATED PROPERTIES

• Acid pKa: 8.775552
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2189226
• LogD (pH = 7.4): 3.2015405
• Log P: 3.219149
• Molar Refractivity: 100.8738 cm^3
• Polarizability: 39.755043 Å^3
• Polar Surface Area: 77.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds