3-{6-methoxy-1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-methylpyrrolidine-2,5-dione

• ChemBase ID: 227503
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c12c(c3c([nH]1)ccc(c3)OC)CCN(C1C(=O)N(C(=O)C1)C)C2c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(C(c1[nH]2)c1ccccc1)C1CC(=O)N(C1=O)C
• InChI: InChI=1S/C23H23N3O3/c1-25-20(27)13-19(23(25)28)26-11-10-16-17-12-15(29-2)8-9-18(17)24-21(16)22(26)14-6-4-3-5-7-14/h3-9,12,19,22,24H,10-11,13H2,1-2H3
• InChIKey: QTGLBIQKIDRKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-methoxy-1-phenyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-methylpyrrolidine-2,5-dione
• IUPAC Traditional name: 3-{6-methoxy-1-phenyl-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-methylpyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164283413
• PubChem CID: 71671167

CALCULATED PROPERTIES

• Acid pKa: 16.398335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3460858
• LogD (pH = 7.4): 2.6283853
• Log P: 2.6334863
• Molar Refractivity: 109.8753 cm^3
• Polarizability: 43.64187 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds