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

• ChemBase ID: 222078
• Molecular Formular: C22H21N3O3
• Molecular Mass: 375.42044
• Monoisotopic Mass: 375.15829155
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-28-15-7-8-18-17(11-15)16-9-10-24(13-19(16)23-18)20-12-21(26)25(22(20)27)14-5-3-2-4-6-14/h2-8,11,20,23H,9-10,12-13H2,1H3
• InChIKey: IBQBDSUVCKKKDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277988
• PubChem CID: 42648952

CALCULATED PROPERTIES

• Acid pKa: 13.781139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2180138
• LogD (pH = 7.4): 2.50206
• Log P: 2.5072045
• Molar Refractivity: 105.3701 cm^3
• Polarizability: 41.785 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