6-(benzyloxy)-1H-indole-2-carboxylic acid

• ChemBase ID: 250675
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: c1([nH]c2c(c1)ccc(c2)OCc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c([nH]1)cc(cc2)OCc1ccccc1
• InChI: InChI=1S/C16H13NO3/c18-16(19)15-8-12-6-7-13(9-14(12)17-15)20-10-11-4-2-1-3-5-11/h1-9,17H,10H2,(H,18,19)
• InChIKey: LRPMQYYRQWFNIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(benzyloxy)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 6-(benzyloxy)-1H-indole-2-carboxylic acid
• Synonyms: 6-(benzyloxy)-1H-indole-2-carboxylic acid

Database IDs

• CAS Number: 40047-22-1
• MDL Number: MFCD02664461
• PubChem SID: 164306585
• PubChem CID: 5114992

CALCULATED PROPERTIES

• Acid pKa: 3.600775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3217835
• LogD (pH = 7.4): -0.12637249
• Log P: 3.2163937
• Molar Refractivity: 75.354 cm^3
• Polarizability: 29.977417 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.903

Product Information

• Purity: 95%