methyl (2S)-2-[(1-methyl-1H-indol-5-yl)formamido]-3-phenylpropanoate

• ChemBase ID: 223000
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: C(=O)(N[C@H](C(=O)OC)Cc1ccccc1)c1cc2c(n(cc2)C)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1ccc2c(c1)ccn2C)Cc1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-22-11-10-15-13-16(8-9-18(15)22)19(23)21-17(20(24)25-2)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3,(H,21,23)/t17-/m0/s1
• InChIKey: BWHSEISKCIAFGJ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-[(1-methyl-1H-indol-5-yl)formamido]-3-phenylpropanoate
• IUPAC Traditional name: methyl (2S)-2-[(1-methylindol-5-yl)formamido]-3-phenylpropanoate

Database IDs

• PubChem SID: 164278910
• PubChem CID: 45490629

CALCULATED PROPERTIES

• Acid pKa: 15.00022
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2189682
• LogD (pH = 7.4): 3.2189682
• Log P: 3.2189682
• Molar Refractivity: 95.9829 cm^3
• Polarizability: 37.853416 Å^3
• Polar Surface Area: 60.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds