2-(1H-indol-4-yloxy)acetic acid

• ChemBase ID: 119797
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: c12c([nH]cc2)cccc1OCC(=O)O
• Canonical SMILES: OC(=O)COc1cccc2c1cc[nH]2
• InChI: InChI=1S/C10H9NO3/c12-10(13)6-14-9-3-1-2-8-7(9)4-5-11-8/h1-5,11H,6H2,(H,12,13)
• InChIKey: HCNCTVIMQFJVJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-4-yloxy)acetic acid
• IUPAC Traditional name: (1H-indol-4-yloxy)acetic acid
• Synonyms: 2-((1H-indol-4-yl)oxy)acetic acid

Database IDs

• PubChem SID: 162108133
• PubChem CID: 17571558

CALCULATED PROPERTIES

• Acid pKa: 3.9475532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16757603
• LogD (pH = 7.4): -1.7960554
• Log P: 1.3923198
• Molar Refractivity: 49.6923 cm^3
• Polarizability: 20.398407 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true