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

• ChemBase ID: 215840
• Molecular Formular: C23H21N3O4
• Molecular Mass: 403.43054
• Monoisotopic Mass: 403.15320617
• SMILES: c12c(c3c([nH]1)cccc3)cc(nc2c1cc(OC)ccc1)C(=O)N[C@@H](C(=O)OC)C
• Canonical SMILES: COC(=O)[C@H](NC(=O)c1nc(c2cccc(c2)OC)c2c(c1)c1ccccc1[nH]2)C
• InChI: InChI=1S/C23H21N3O4/c1-13(23(28)30-3)24-22(27)19-12-17-16-9-4-5-10-18(16)25-21(17)20(26-19)14-7-6-8-15(11-14)29-2/h4-13,25H,1-3H3,(H,24,27)/t13-/m1/s1
• InChIKey: KZYFRYCPRODYOK-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271750
• PubChem CID: 7097401

CALCULATED PROPERTIES

• Acid pKa: 12.337373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.401422
• LogD (pH = 7.4): 3.4014215
• Log P: 3.401426
• Molar Refractivity: 111.4934 cm^3
• Polarizability: 46.622314 Å^3
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds