7-(benzyloxy)-1H-indole-3-carboxylic acid

• ChemBase ID: 801045
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c1c(c2cccc(c2[nH]1)OCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1c[nH]c2c1cccc2OCc1ccccc1
• InChI: InChI=1S/C16H13NO3/c18-16(19)13-9-17-15-12(13)7-4-8-14(15)20-10-11-5-2-1-3-6-11/h1-9,17H,10H2,(H,18,19)
• InChIKey: UTKFPHSPQYCKBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(benzyloxy)-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 7-(benzyloxy)-1H-indole-3-carboxylic acid
• Synonyms: 7-Benzyloxy-1H-indole-3-carboxylic acid

Database IDs

• CAS Number: 24370-75-0

CALCULATED PROPERTIES

• Acid pKa: 3.5473387
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3502728
• LogD (pH = 7.4): -0.064307034
• Log P: 3.2963927
• Molar Refractivity: 75.4765 cm^3
• Polarizability: 29.983673 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%