(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 198324
• Molecular Formular: C25H25N3O6
• Molecular Mass: 463.4825
• Monoisotopic Mass: 463.17433554
• SMILES: C1(N2[C@H](C(=O)NCCc3c[nH]c4c3cccc4)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C25H25N3O6/c1-32-19-9-7-16-21(22(19)33-2)25(31)34-24(16)28-18(8-10-20(28)29)23(30)26-12-11-14-13-27-17-6-4-3-5-15(14)17/h3-7,9,13,18,24,27H,8,10-12H2,1-2H3,(H,26,30)/t18-,24?/m0/s1
• InChIKey: INSZIQDEHIQSRR-VEXWJQHLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-[2-(1H-indol-3-yl)ethyl]-5-oxopyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164254234
• PubChem CID: 16399156

CALCULATED PROPERTIES

• Acid pKa: 14.699152
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2295969
• LogD (pH = 7.4): 2.2295969
• Log P: 2.2295969
• Molar Refractivity: 122.4904 cm^3
• Polarizability: 48.44094 Å^3
• Polar Surface Area: 109.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds