methyl (2S)-1-[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carboxylate

• ChemBase ID: 216788
• Molecular Formular: C26H25N3O5
• Molecular Mass: 459.4938
• Monoisotopic Mass: 459.17942092
• SMILES: c12c(nc(C(=O)N3[C@H](C(=O)OC)CCC3)cc1c1c([nH]2)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COC(=O)[C@@H]1CCCN1C(=O)c1nc(c2cc(OC)ccc2OC)c2c(c1)c1ccccc1[nH]2
• InChI: InChI=1S/C26H25N3O5/c1-32-15-10-11-22(33-2)18(13-15)24-23-17(16-7-4-5-8-19(16)27-23)14-20(28-24)25(30)29-12-6-9-21(29)26(31)34-3/h4-5,7-8,10-11,13-14,21,27H,6,9,12H2,1-3H3/t21-/m0/s1
• InChIKey: BBGLBMKCPJOHME-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-1-[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carboxylate
• IUPAC Traditional name: methyl (2S)-1-[1-(2,5-dimethoxyphenyl)-9H-pyrido[3,4-b]indole-3-carbonyl]pyrrolidine-2-carboxylate

Database IDs

• PubChem SID: 164272698
• PubChem CID: 16406990

CALCULATED PROPERTIES

• Acid pKa: 12.1382885
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5164196
• LogD (pH = 7.4): 3.5164132
• Log P: 3.5164204
• Molar Refractivity: 125.6457 cm^3
• Polarizability: 52.076305 Å^3
• Polar Surface Area: 93.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds