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

• ChemBase ID: 222546
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1ccc(C(=O)C)cc1
• Canonical SMILES: O=C1CC(C(=O)N1c1ccc(cc1)C(=O)C)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C23H21N3O3/c1-14(27)15-6-8-16(9-7-15)26-22(28)12-21(23(26)29)25-11-10-18-17-4-2-3-5-19(17)24-20(18)13-25/h2-9,21,24H,10-13H2,1H3
• InChIKey: XGKRSADYVTYRTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278456
• PubChem CID: 42649030

CALCULATED PROPERTIES

• Acid pKa: 13.772686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1892068
• LogD (pH = 7.4): 2.2220874
• Log P: 2.2225232
• Molar Refractivity: 109.3097 cm^3
• Polarizability: 43.0019 Å^3
• Polar Surface Area: 73.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds