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

• ChemBase ID: 219293
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: N1(C(=O)C(N2Cc3c([nH]c4c3cccc4)CC2)CC1=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)CC(C1=O)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C25H27N3O4/c1-31-22-8-7-16(13-23(22)32-2)9-12-28-24(29)14-21(25(28)30)27-11-10-20-18(15-27)17-5-3-4-6-19(17)26-20/h3-8,13,21,26H,9-12,14-15H2,1-2H3
• InChIKey: KVMMSSAYJSFTIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275203
• PubChem CID: 16409204

CALCULATED PROPERTIES

• Acid pKa: 15.875062
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7303282
• LogD (pH = 7.4): 2.4516919
• Log P: 2.4760077
• Molar Refractivity: 121.5337 cm^3
• Polarizability: 47.99961 Å^3
• Polar Surface Area: 74.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds