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

• ChemBase ID: 215854
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: c12c(nc(C(=O)N[C@H](C(=O)OC)C)cc1c1c([nH]2)cccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)N[C@H](C(=O)OC)C
• InChI: InChI=1S/C24H23N3O4/c1-4-31-20-12-8-6-10-16(20)21-22-17(15-9-5-7-11-18(15)26-22)13-19(27-21)23(28)25-14(2)24(29)30-3/h5-14,26H,4H2,1-3H3,(H,25,28)/t14-/m0/s1
• InChIKey: ZNVAKCMWXXNUPF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271764
• PubChem CID: 7097410

CALCULATED PROPERTIES

• Acid pKa: 12.19031
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7582328
• LogD (pH = 7.4): 3.7582278
• Log P: 3.758234
• Molar Refractivity: 116.242 cm^3
• Polarizability: 48.472164 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds