3-(2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 426108
• Molecular Formular: C27H26ClN3O4
• Molecular Mass: 491.96604
• Monoisotopic Mass: 491.16118401
• SMILES: N1(C(=O)C(CC1=O)(CC(=O)N1Cc2c([nH]c3c2cc(cc3)Cl)CC1)c1ccc(cc1)OC)C1CC1
• Canonical SMILES: COc1ccc(cc1)C1(CC(=O)N2CCc3c(C2)c2cc(Cl)ccc2[nH]3)CC(=O)N(C1=O)C1CC1
• InChI: InChI=1S/C27H26ClN3O4/c1-35-19-7-2-16(3-8-19)27(14-25(33)31(26(27)34)18-5-6-18)13-24(32)30-11-10-23-21(15-30)20-12-17(28)4-9-22(20)29-23/h2-4,7-9,12,18,29H,5-6,10-11,13-15H2,1H3
• InChIKey: BMEPEKLNRPVDET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{8-chloro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 3-(2-{8-chloro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}-2-oxoethyl)-1-cyclopropyl-3-(4-methoxyphenyl)pyrrolidine-2,5-dione
• Synonyms: 3-[2-(8-chloro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl)-2-oxoethyl]-1-cyclopropyl-3-(4-methoxyphenyl)-2,5-pyrrolidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.399107
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6941066
• LogD (pH = 7.4): 2.6941066
• Log P: 2.6941066
• Molar Refractivity: 131.7064 cm^3
• Polarizability: 51.90749 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.09
• LOG S: -6.95
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4