1-(2H-1,3-benzodioxol-5-yl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione

• ChemBase ID: 221976
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1CC(C(=O)N1c1ccc2c(c1)OCO2)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H19N3O4/c26-21-10-18(22(27)25(21)13-5-6-19-20(9-13)29-12-28-19)24-8-7-15-14-3-1-2-4-16(14)23-17(15)11-24/h1-6,9,18,23H,7-8,10-12H2
• InChIKey: POHPWGONSWJLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)-3-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164277886
• PubChem CID: 42648935

CALCULATED PROPERTIES

• Acid pKa: 13.780207
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0018458
• LogD (pH = 7.4): 2.2830355
• Log P: 2.2881093
• Molar Refractivity: 104.6738 cm^3
• Polarizability: 41.72743 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds