3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-[4-(propan-2-yl)phenyl]pyrrolidine-2,5-dione

• ChemBase ID: 223565
• Molecular Formular: C25H27N3O3
• Molecular Mass: 417.50018
• Monoisotopic Mass: 417.20524174
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1ccc(cc1)C(C)C
• Canonical SMILES: COc1ccc2c(c1)c1CCN(Cc1[nH]2)C1CC(=O)N(C1=O)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C25H27N3O3/c1-15(2)16-4-6-17(7-5-16)28-24(29)13-23(25(28)30)27-11-10-19-20-12-18(31-3)8-9-21(20)26-22(19)14-27/h4-9,12,15,23,26H,10-11,13-14H2,1-3H3
• InChIKey: VVOFFXLANMVWCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-1-[4-(propan-2-yl)phenyl]pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(4-isopropylphenyl)-3-{6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 164279475
• PubChem CID: 43865610

CALCULATED PROPERTIES

• Acid pKa: 13.783939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4621806
• LogD (pH = 7.4): 3.7470486
• Log P: 3.7522137
• Molar Refractivity: 119.5609 cm^3
• Polarizability: 47.236126 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds