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

• ChemBase ID: 223282
• Molecular Formular: C24H25N3O2
• Molecular Mass: 387.4742
• Monoisotopic Mass: 387.19467706
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C1CC(C(=O)N1c1ccc(cc1)C(C)C)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H25N3O2/c1-15(2)16-7-9-17(10-8-16)27-23(28)13-22(24(27)29)26-12-11-19-18-5-3-4-6-20(18)25-21(19)14-26/h3-10,15,22,25H,11-14H2,1-2H3
• InChIKey: JTCVFMADQAXVLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279192
• PubChem CID: 43865604

CALCULATED PROPERTIES

• Acid pKa: 13.783497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.613671
• LogD (pH = 7.4): 3.904569
• Log P: 3.909885
• Molar Refractivity: 113.0977 cm^3
• Polarizability: 44.73614 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