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

• ChemBase ID: 223137
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)c1ccc(cc1)C(=O)C
• InChI: InChI=1S/C24H23N3O4/c1-14(28)15-3-5-16(6-4-15)27-23(29)12-22(24(27)30)26-10-9-18-19-11-17(31-2)7-8-20(19)25-21(18)13-26/h3-8,11,22,25H,9-10,12-13H2,1-2H3
• InChIKey: ZMJNRGSORAVWRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279047
• PubChem CID: 43865613

CALCULATED PROPERTIES

• Acid pKa: 13.773118
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0393975
• LogD (pH = 7.4): 2.064522
• Log P: 2.064852
• Molar Refractivity: 115.7729 cm^3
• Polarizability: 45.51465 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds