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

• ChemBase ID: 219709
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: N1(C(=O)C(N2Cc3c([nH]c4c3cccc4)CC2)CC1=O)Cc1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1Cc1ccccc1)N1CCc2c(C1)c1ccccc1[nH]2
• InChI: InChI=1S/C22H21N3O2/c26-21-12-20(22(27)25(21)13-15-6-2-1-3-7-15)24-11-10-19-17(14-24)16-8-4-5-9-18(16)23-19/h1-9,20,23H,10-14H2
• InChIKey: ROVATOADXGDKRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275619
• PubChem CID: 16409601

CALCULATED PROPERTIES

• Acid pKa: 15.871601
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.795442
• LogD (pH = 7.4): 2.4808242
• Log P: 2.502689
• Molar Refractivity: 103.8523 cm^3
• Polarizability: 41.14039 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds