methyl (2S)-2-{[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]formamido}propanoate

• ChemBase ID: 215885
• Molecular Formular: C25H25N3O6
• Molecular Mass: 463.4825
• Monoisotopic Mass: 463.17433554
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(c(c(c1)OC)OC)OC)C(=O)N[C@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1nc(c2cc(OC)c(c(c2)OC)OC)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C25H25N3O6/c1-13(25(30)34-5)26-24(29)18-12-16-15-8-6-7-9-17(15)27-22(16)21(28-18)14-10-19(31-2)23(33-4)20(11-14)32-3/h6-13,27H,1-5H3,(H,26,29)/t13-/m0/s1
• InChIKey: JHLGEWZFACPQCO-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]formamido}propanoate
• IUPAC Traditional name: methyl (2S)-2-{[1-(3,4,5-trimethoxyphenyl)-9H-pyrido[3,4-b]indol-3-yl]formamido}propanoate

Database IDs

• PubChem SID: 164271795
• PubChem CID: 16406406

CALCULATED PROPERTIES

• Acid pKa: 12.343381
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.0860791
• LogD (pH = 7.4): 3.0860791
• Log P: 3.0860834
• Molar Refractivity: 124.4198 cm^3
• Polarizability: 51.62384 Å^3
• Polar Surface Area: 111.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds