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

• ChemBase ID: 220422
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1c[nH]c2c1cccc2)Cc1ccccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccc1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O2/c26-21-12-18(15-25(21)14-16-6-2-1-3-7-16)22(27)23-11-10-17-13-24-20-9-5-4-8-19(17)20/h1-9,13,18,24H,10-12,14-15H2,(H,23,27)
• InChIKey: MBZAQYYGAYYUBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276332
• PubChem CID: 17572233

CALCULATED PROPERTIES

• Acid pKa: 15.671968
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2758214
• LogD (pH = 7.4): 2.2758217
• Log P: 2.2758217
• Molar Refractivity: 105.0261 cm^3
• Polarizability: 41.559772 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds