methyl (2S)-3-(1H-indol-3-yl)-2-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]propanoate

• ChemBase ID: 221668
• Molecular Formular: C22H19N3O4
• Molecular Mass: 389.40396
• Monoisotopic Mass: 389.1375561
• SMILES: c1(C(=O)N[C@H](C(=O)OC)Cc2c[nH]c3c2cccc3)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: COC(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C22H19N3O4/c1-29-22(28)19(10-13-12-23-17-8-4-2-6-14(13)17)25-21(27)16-11-20(26)24-18-9-5-3-7-15(16)18/h2-9,11-12,19,23H,10H2,1H3,(H,24,26)(H,25,27)/t19-/m0/s1
• InChIKey: YYNKCDVIQHWDQX-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-3-(1H-indol-3-yl)-2-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]propanoate
• IUPAC Traditional name: methyl (2S)-3-(1H-indol-3-yl)-2-[(2-oxo-1H-quinolin-4-yl)formamido]propanoate

Database IDs

• PubChem SID: 164277578
• PubChem CID: 2410202

CALCULATED PROPERTIES

• Acid pKa: 12.297215
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.4526892
• LogD (pH = 7.4): 2.452688
• Log P: 2.452693
• Molar Refractivity: 109.0504 cm^3
• Polarizability: 42.11729 Å^3
• Polar Surface Area: 100.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds