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

• ChemBase ID: 216143
• Molecular Formular: C24H23N3O5
• Molecular Mass: 433.45652
• Monoisotopic Mass: 433.16377085
• SMILES: c12c(nc(C(=O)N[C@H](C(=O)OC)C)cc1c1c([nH]2)cccc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1nc(c2cc(OC)ccc2OC)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C24H23N3O5/c1-13(24(29)32-4)25-23(28)19-12-16-15-7-5-6-8-18(15)26-21(16)22(27-19)17-11-14(30-2)9-10-20(17)31-3/h5-13,26H,1-4H3,(H,25,28)/t13-/m0/s1
• InChIKey: RMEVSIMKTGSKMF-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272053
• PubChem CID: 16406591

CALCULATED PROPERTIES

• Acid pKa: 12.155596
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.243754
• LogD (pH = 7.4): 3.243748
• Log P: 3.2437546
• Molar Refractivity: 117.9566 cm^3
• Polarizability: 49.121647 Å^3
• Polar Surface Area: 102.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds