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

• ChemBase ID: 223161
• Molecular Formular: C23H23N3O4
• Molecular Mass: 405.44642
• Monoisotopic Mass: 405.16885623
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(c(c1)N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cccc1)OC
• InChI: InChI=1S/C23H23N3O4/c1-29-14-7-8-21(30-2)19(11-14)26-22(27)12-20(23(26)28)25-10-9-16-15-5-3-4-6-17(15)24-18(16)13-25/h3-8,11,20,24H,9-10,12-13H2,1-2H3
• InChIKey: DOKROSWBBLDTFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279071
• PubChem CID: 43865609

CALCULATED PROPERTIES

• Acid pKa: 13.7296
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0906227
• LogD (pH = 7.4): 2.3450978
• Log P: 2.3495333
• Molar Refractivity: 111.8333 cm^3
• Polarizability: 44.299778 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds