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

• ChemBase ID: 222493
• Molecular Formular: C24H25N3O5
• Molecular Mass: 435.4724
• Monoisotopic Mass: 435.17942092
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H25N3O5/c1-30-20-10-14(11-21(31-2)23(20)32-3)27-22(28)12-19(24(27)29)26-9-8-16-15-6-4-5-7-17(15)25-18(16)13-26/h4-7,10-11,19,25H,8-9,12-13H2,1-3H3
• InChIKey: QGAXKBLJIUDUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278403
• PubChem CID: 42649022

CALCULATED PROPERTIES

• Acid pKa: 13.775532
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9090124
• LogD (pH = 7.4): 2.18687
• Log P: 2.1918619
• Molar Refractivity: 118.2965 cm^3
• Polarizability: 46.822304 Å^3
• Polar Surface Area: 84.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds