1,3-dimethyl 5-(2,5-dioxo-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidin-1-yl)benzene-1,3-dicarboxylate

• ChemBase ID: 222536
• Molecular Formular: C25H23N3O6
• Molecular Mass: 461.46662
• Monoisotopic Mass: 461.15868547
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1cc(C(=O)OC)cc(C(=O)OC)c1
• Canonical SMILES: COC(=O)c1cc(cc(c1)C(=O)OC)N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C25H23N3O6/c1-33-24(31)14-9-15(25(32)34-2)11-16(10-14)28-22(29)12-21(23(28)30)27-8-7-18-17-5-3-4-6-19(17)26-20(18)13-27/h3-6,9-11,21,26H,7-8,12-13H2,1-2H3
• InChIKey: XMVSKCXCWBIFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl 5-(2,5-dioxo-3-{1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidin-1-yl)benzene-1,3-dicarboxylate
• IUPAC Traditional name: 1,3-dimethyl 5-(2,5-dioxo-3-{1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl}pyrrolidin-1-yl)benzene-1,3-dicarboxylate

Database IDs

• PubChem SID: 164278446
• PubChem CID: 42649029

CALCULATED PROPERTIES

• Acid pKa: 13.774242
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3963907
• LogD (pH = 7.4): 2.6670132
• Log P: 2.6718297
• Molar Refractivity: 122.9575 cm^3
• Polarizability: 48.11964 Å^3
• Polar Surface Area: 109.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds