1-benzyl-N-[2-(1H-indol-3-ylformamido)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 221501
• Molecular Formular: C23H24N4O3
• Molecular Mass: 404.46166
• Monoisotopic Mass: 404.18484065
• SMILES: c1(c[nH]c2c1cccc2)C(=O)NCCNC(=O)C1CN(C(=O)C1)Cc1ccccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccc1)NCCNC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H24N4O3/c28-21-12-17(15-27(21)14-16-6-2-1-3-7-16)22(29)24-10-11-25-23(30)19-13-26-20-9-5-4-8-18(19)20/h1-9,13,17,26H,10-12,14-15H2,(H,24,29)(H,25,30)
• InChIKey: CZDNWERAMHIALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[2-(1H-indol-3-ylformamido)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-benzyl-N-[2-(1H-indol-3-ylformamido)ethyl]-5-oxopyrrolidine-3-carboxamide

Database IDs

• PubChem SID: 164277411
• PubChem CID: 42648825

CALCULATED PROPERTIES

• Acid pKa: 12.416522
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.1387243
• LogD (pH = 7.4): 1.1387205
• Log P: 1.1387246
• Molar Refractivity: 113.7226 cm^3
• Polarizability: 44.381252 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds