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

• ChemBase ID: 223041
• Molecular Formular: C24H25N3O5
• Molecular Mass: 435.4724
• Monoisotopic Mass: 435.17942092
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C24H25N3O5/c1-30-14-4-6-18-17(10-14)16-8-9-26(13-19(16)25-18)21-12-23(28)27(24(21)29)20-7-5-15(31-2)11-22(20)32-3/h4-7,10-11,21,25H,8-9,12-13H2,1-3H3
• InChIKey: JPTJNPBUCICDGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278951
• PubChem CID: 43865625

CALCULATED PROPERTIES

• Acid pKa: 13.742038
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9362385
• LogD (pH = 7.4): 2.1875007
• Log P: 2.1918619
• Molar Refractivity: 118.2965 cm^3
• Polarizability: 46.819435 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