ethyl 4-(3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2,5-dioxopyrrolidin-1-yl)benzoate

• ChemBase ID: 222777
• Molecular Formular: C25H25N3O5
• Molecular Mass: 447.4831
• Monoisotopic Mass: 447.17942092
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)ccc(c3)OC)CC1)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cc(cc1)OC
• InChI: InChI=1S/C25H25N3O5/c1-3-33-25(31)15-4-6-16(7-5-15)28-23(29)13-22(24(28)30)27-11-10-18-19-12-17(32-2)8-9-20(19)26-21(18)14-27/h4-9,12,22,26H,3,10-11,13-14H2,1-2H3
• InChIKey: YKZPJWBLVJSWGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(3-{6-methoxy-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2,5-dioxopyrrolidin-1-yl)benzoate
• IUPAC Traditional name: ethyl 4-(3-{6-methoxy-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}-2,5-dioxopyrrolidin-1-yl)benzoate

Database IDs

• PubChem SID: 164278687
• PubChem CID: 43865614

CALCULATED PROPERTIES

• Acid pKa: 13.772151
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5876818
• LogD (pH = 7.4): 2.8625698
• Log P: 2.8674893
• Molar Refractivity: 122.144 cm^3
• Polarizability: 48.043606 Å^3
• Polar Surface Area: 91.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds