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

• ChemBase ID: 222597
• Molecular Formular: C21H19N3O2
• Molecular Mass: 345.39446
• Monoisotopic Mass: 345.14772686
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1c1ccccc1)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C21H19N3O2/c25-20-12-19(21(26)24(20)14-6-2-1-3-7-14)23-11-10-16-15-8-4-5-9-17(15)22-18(16)13-23/h1-9,19,22H,10-13H2
• InChIKey: AOHOYFXRCXEIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278507
• PubChem CID: 42649045

CALCULATED PROPERTIES

• Acid pKa: 13.7807
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3695226
• LogD (pH = 7.4): 2.659581
• Log P: 2.6648757
• Molar Refractivity: 98.9069 cm^3
• Polarizability: 39.281677 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