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

• ChemBase ID: 222157
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: N1(C(=O)C(CC1=O)N1Cc2c(c3c([nH]2)cccc3)CC1)c1ccc(C(=O)OCC)cc1
• Canonical SMILES: CCOC(=O)c1ccc(cc1)N1C(=O)CC(C1=O)N1CCc2c(C1)[nH]c1c2cccc1
• InChI: InChI=1S/C24H23N3O4/c1-2-31-24(30)15-7-9-16(10-8-15)27-22(28)13-21(23(27)29)26-12-11-18-17-5-3-4-6-19(17)25-20(18)14-26/h3-10,21,25H,2,11-14H2,1H3
• InChIKey: SYJRUTHNXVOTFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164278067
• PubChem CID: 42648963

CALCULATED PROPERTIES

• Acid pKa: 13.77172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7393963
• LogD (pH = 7.4): 3.020099
• Log P: 3.0251608
• Molar Refractivity: 115.6808 cm^3
• Polarizability: 45.52397 Å^3
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds