2-(2,3-dihydro-1H-indol-1-yl)acetic acid

• ChemBase ID: 795888
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C(C(=O)O)N1CCc2ccccc12
• Canonical SMILES: OC(=O)CN1CCc2c1cccc2
• InChI: InChI=1S/C10H11NO2/c12-10(13)7-11-6-5-8-3-1-2-4-9(8)11/h1-4H,5-7H2,(H,12,13)
• InChIKey: ZYKYVZPUUGVMFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dihydro-1H-indol-1-yl)acetic acid
• IUPAC Traditional name: 2,3-dihydroindol-1-ylacetic acid
• Synonyms: 2-(Indolin-1-yl)acetic acid

Database IDs

• CAS Number: 193544-62-6

CALCULATED PROPERTIES

• Acid pKa: 4.4652734
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5273737
• LogD (pH = 7.4): -1.2377666
• Log P: 1.5991615
• Molar Refractivity: 49.8808 cm^3
• Polarizability: 18.544437 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%