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

• ChemBase ID: 223119
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)N[C@H](C(=O)OC)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)c1cc2c(n1C)cccc2)Cc1ccccc1
• InChI: InChI=1S/C20H20N2O3/c1-22-17-11-7-6-10-15(17)13-18(22)19(23)21-16(20(24)25-2)12-14-8-4-3-5-9-14/h3-11,13,16H,12H2,1-2H3,(H,21,23)/t16-/m0/s1
• InChIKey: LSYMEUUBRCNMBD-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279029
• PubChem CID: 45490708

CALCULATED PROPERTIES

• Acid pKa: 15.926996
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1389694
• LogD (pH = 7.4): 3.1389694
• Log P: 3.1389694
• Molar Refractivity: 95.8604 cm^3
• Polarizability: 37.860775 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