(2S)-N-[2-(1H-indol-3-yl)ethyl]-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 197731
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)NCCc2c[nH]c3c2cccc3)CCC1=O
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C23H21N3O4/c27-20-10-9-19(26(20)22-16-6-1-2-7-17(16)23(29)30-22)21(28)24-12-11-14-13-25-18-8-4-3-5-15(14)18/h1-8,13,19,22,25H,9-12H2,(H,24,28)/t19-,22?/m0/s1
• InChIKey: FAAUXXYWLWQKSP-YDNXMHBPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(1H-indol-3-yl)ethyl]-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[2-(1H-indol-3-yl)ethyl]-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164253641
• PubChem CID: 16399025

CALCULATED PROPERTIES

• Acid pKa: 14.949178
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5449393
• LogD (pH = 7.4): 2.5449393
• Log P: 2.5449393
• Molar Refractivity: 109.564 cm^3
• Polarizability: 43.38259 Å^3
• Polar Surface Area: 91.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds