sodium 2-(2,3-dihydro-1H-indol-1-yl)-2-phenylacetate

• ChemBase ID: 270106
• Molecular Formular: C16H14NNaO2
• Molecular Mass: 275.27763
• Monoisotopic Mass: 275.09222297
• SMILES: N1(c2c(CC1)cccc2)C(C(=O)[O-])c1ccccc1.[Na+]
• Canonical SMILES: [O-]C(=O)C(N1CCc2c1cccc2)c1ccccc1.[Na+]
• InChI: InChI=1S/C16H15NO2.Na/c18-16(19)15(13-7-2-1-3-8-13)17-11-10-12-6-4-5-9-14(12)17;/h1-9,15H,10-11H2,(H,18,19);/q;+1/p-1
• InChIKey: NEEHDOKACHMQNH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(2,3-dihydro-1H-indol-1-yl)-2-phenylacetate
• IUPAC Traditional name: sodium 2-(2,3-dihydroindol-1-yl)-2-phenylacetate
• Synonyms: sodium 2-(2,3-dihydro-1H-indol-1-yl)-2-phenylacetate

Database IDs

• MDL Number: MFCD17167210
• PubChem SID: 164326016
• PubChem CID: 50987247

CALCULATED PROPERTIES

• Acid pKa: 4.312516
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3227503
• LogD (pH = 7.4): 0.5817431
• Log P: 3.535591
• Molar Refractivity: 85.0758 cm^3
• Polarizability: 28.019407 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.746

Product Information

• Purity: 95%