(2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(9-ethyl-9H-carbazol-3-yl)-5-oxopyrrolidine-2-carboxamide

• ChemBase ID: 196184
• Molecular Formular: C29H27N3O6
• Molecular Mass: 513.54118
• Monoisotopic Mass: 513.1899856
• SMILES: C1(N2[C@H](C(=O)Nc3cc4c(n(c5c4cccc5)CC)cc3)CCC2=O)OC(=O)c2c1ccc(c2OC)OC
• Canonical SMILES: COc1c(OC)ccc2c1C(=O)OC2N1C(=O)CC[C@H]1C(=O)Nc1ccc2c(c1)c1ccccc1n2CC
• InChI: InChI=1S/C29H27N3O6/c1-4-31-20-8-6-5-7-17(20)19-15-16(9-11-21(19)31)30-27(34)22-12-14-24(33)32(22)28-18-10-13-23(36-2)26(37-3)25(18)29(35)38-28/h5-11,13,15,22,28H,4,12,14H2,1-3H3,(H,30,34)/t22-,28?/m0/s1
• InChIKey: JMGMSZDOGDGSIK-XYXHBKGXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-(4,5-dimethoxy-3-oxo-1,3-dihydro-2-benzofuran-1-yl)-N-(9-ethyl-9H-carbazol-3-yl)-5-oxopyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)-N-(9-ethylcarbazol-3-yl)-5-oxopyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164252094
• PubChem CID: 16398732

CALCULATED PROPERTIES

• Acid pKa: 13.11048
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8333929
• LogD (pH = 7.4): 3.8333921
• Log P: 3.8333929
• Molar Refractivity: 140.6542 cm^3
• Polarizability: 55.825653 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds