methyl 3-(1H-indol-3-yl)-2-(trifluoroacetamido)propanoate

• ChemBase ID: 60149
• Molecular Formular: C14H13F3N2O3
• Molecular Mass: 314.2598296
• Monoisotopic Mass: 314.08782695
• SMILES: c1c(c2c([nH]1)cccc2)CC(NC(=O)C(F)(F)F)C(=O)OC
• Canonical SMILES: COC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O3/c1-22-12(20)11(19-13(21)14(15,16)17)6-8-7-18-10-5-3-2-4-9(8)10/h2-5,7,11,18H,6H2,1H3,(H,19,21)
• InChIKey: FRCDVDBVNOWDDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1H-indol-3-yl)-2-(trifluoroacetamido)propanoate
• IUPAC Traditional name: methyl 3-(1H-indol-3-yl)-2-(trifluoroacetamido)propanoate
• Synonyms: Methyl N-(trifluoroacetyl)tryptophanate

Database IDs

• MDL Number: MFCD19103282
• PubChem SID: 162025890
• PubChem CID: 582797

CALCULATED PROPERTIES

• Acid pKa: 5.492398
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0162835
• LogD (pH = 7.4): 1.3698894
• Log P: 2.2734463
• Molar Refractivity: 71.4259 cm^3
• Polarizability: 27.864183 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false