(2S)-N-[2-(1H-indol-3-yl)ethyl]-2-phenyl-2-(pyridin-3-ylformamido)acetamide

• ChemBase ID: 227017
• Molecular Formular: C24H22N4O2
• Molecular Mass: 398.45708
• Monoisotopic Mass: 398.17427596
• SMILES: N(C(=O)c1cnccc1)[C@H](C(=O)NCCc1c[nH]c2c1cccc2)c1ccccc1
• Canonical SMILES: O=C(c1cccnc1)N[C@@H](c1ccccc1)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H22N4O2/c29-23(19-9-6-13-25-15-19)28-22(17-7-2-1-3-8-17)24(30)26-14-12-18-16-27-21-11-5-4-10-20(18)21/h1-11,13,15-16,22,27H,12,14H2,(H,26,30)(H,28,29)/t22-/m0/s1
• InChIKey: LRELACOFESENLH-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-phenyl-2-(pyridin-3-ylformamido)acetamide
• IUPAC Traditional name: (2S)-N-[2-(1H-indol-3-yl)ethyl]-2-phenyl-2-(pyridin-3-ylformamido)acetamide

Database IDs

• PubChem SID: 164282927
• PubChem CID: 71754158

CALCULATED PROPERTIES

• Acid pKa: 13.830876
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.7679098
• LogD (pH = 7.4): 2.7728684
• Log P: 2.7729323
• Molar Refractivity: 115.4917 cm^3
• Polarizability: 45.23922 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds