1-phenyl-3-{1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}pyrrolidine-2,5-dione

• ChemBase ID: 219101
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: N1(C(=O)C(N2Cc3c([nH]c4c3cccc4)CC2)CC1=O)c1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1c1ccccc1)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C21H19N3O2/c25-20-12-19(21(26)24(20)14-6-2-1-3-7-14)23-11-10-18-16(13-23)15-8-4-5-9-17(15)22-18/h1-9,19,22H,10-13H2
• InChIKey: ZGVQXEFRTYKEGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275011
• PubChem CID: 16409020

CALCULATED PROPERTIES

• Acid pKa: 13.779645
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9683504
• LogD (pH = 7.4): 2.4257073
• Log P: 2.4361744
• Molar Refractivity: 99.0173 cm^3
• Polarizability: 39.279892 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds