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

• ChemBase ID: 226873
• Molecular Formular: C22H21N3O2
• Molecular Mass: 359.42104
• Monoisotopic Mass: 359.16337693
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C1C(=O)N(C(=O)C1)C)C2c1ccccc1
• Canonical SMILES: O=C1CC(C(=O)N1C)N1CCc2c(C1c1ccccc1)[nH]c1c2cccc1
• InChI: InChI=1S/C22H21N3O2/c1-24-19(26)13-18(22(24)27)25-12-11-16-15-9-5-6-10-17(15)23-20(16)21(25)14-7-3-2-4-8-14/h2-10,18,21,23H,11-13H2,1H3
• InChIKey: XFEAIIKOUMBXPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282783
• PubChem CID: 71754021

CALCULATED PROPERTIES

• Acid pKa: 16.186241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.436836
• LogD (pH = 7.4): 2.784314
• Log P: 2.7911575
• Molar Refractivity: 103.4121 cm^3
• Polarizability: 41.140175 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds