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

• ChemBase ID: 227943
• Molecular Formular: C25H27N3O2
• Molecular Mass: 401.50078
• Monoisotopic Mass: 401.21032712
• SMILES: c12c(c3c([nH]1)cccc3)CCN(C1C(=O)N(C(=O)C1)C)C2c1ccc(cc1)C(C)C
• Canonical SMILES: O=C1CC(C(=O)N1C)N1CCc2c(C1c1ccc(cc1)C(C)C)[nH]c1c2cccc1
• InChI: InChI=1S/C25H27N3O2/c1-15(2)16-8-10-17(11-9-16)24-23-19(18-6-4-5-7-20(18)26-23)12-13-28(24)21-14-22(29)27(3)25(21)30/h4-11,15,21,24,26H,12-14H2,1-3H3
• InChIKey: UOQRGYIUNXAXSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164283853
• PubChem CID: 71671154

CALCULATED PROPERTIES

• Acid pKa: 16.186241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7102563
• LogD (pH = 7.4): 4.030095
• Log P: 4.0361667
• Molar Refractivity: 117.6029 cm^3
• Polarizability: 46.595165 Å^3
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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