2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl](methyl)amino}acetic acid

• ChemBase ID: 120790
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: N1(C(=O)CN(CC(=O)O)C)c2c(CC1)cccc2
• Canonical SMILES: CN(CC(=O)N1CCc2c1cccc2)CC(=O)O
• InChI: InChI=1S/C13H16N2O3/c1-14(9-13(17)18)8-12(16)15-7-6-10-4-2-3-5-11(10)15/h2-5H,6-9H2,1H3,(H,17,18)
• InChIKey: AQJCFRCUYKATHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl](methyl)amino}acetic acid
• IUPAC Traditional name: {[2-(2,3-dihydroindol-1-yl)-2-oxoethyl](methyl)amino}acetic acid
• Synonyms: 2-((2-(indolin-1-yl)-2-oxoethyl)(methyl)amino)acetic acid

Database IDs

• PubChem SID: 162215143
• PubChem CID: 43442344

CALCULATED PROPERTIES

• Acid pKa: 3.0375004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6257975
• LogD (pH = 7.4): -2.6057625
• Log P: -1.5765364
• Molar Refractivity: 66.8601 cm^3
• Polarizability: 25.740953 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true