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

• ChemBase ID: 226868
• Molecular Formular: C24H24ClN3O5
• Molecular Mass: 469.91746
• Monoisotopic Mass: 469.14044856
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)Cl)CC1)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cc(cc1)Cl
• InChI: InChI=1S/C24H24ClN3O5/c1-31-20-9-14(10-21(32-2)23(20)33-3)28-22(29)11-19(24(28)30)27-7-6-15-16-8-13(25)4-5-17(16)26-18(15)12-27/h4-5,8-10,19,26H,6-7,11-12H2,1-3H3
• InChIKey: LQQPMYAPWLUWDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282778
• PubChem CID: 71754016

CALCULATED PROPERTIES

• Acid pKa: 13.775253
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.5196843
• LogD (pH = 7.4): 2.791072
• Log P: 2.7959065
• Molar Refractivity: 123.1013 cm^3
• Polarizability: 48.70648 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