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

• ChemBase ID: 91810
• Molecular Formular: C16H13NO3
• Molecular Mass: 267.27932
• Monoisotopic Mass: 267.08954328
• SMILES: [nH]1c2c(c(ccc2)OCc2ccccc2)cc1C(=O)O
• Canonical SMILES: OC(=O)c1[nH]c2c(c1)c(ccc2)OCc1ccccc1
• InChI: InChI=1S/C16H13NO3/c18-16(19)14-9-12-13(17-14)7-4-8-15(12)20-10-11-5-2-1-3-6-11/h1-9,17H,10H2,(H,18,19)
• InChIKey: GSXFWBDVTDHJFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-1H-indole-2-carboxylic acid
• IUPAC Traditional name: 4-(benzyloxy)-1H-indole-2-carboxylic acid
• Synonyms: 4-Benzyloxyindole-2-carboxylic acid; 4-(benzyloxy)-1H-indole-2-carboxylic acid

Database IDs

• MDL Number: MFCD00210392
• PubChem SID: 162078508
• PubChem CID: 2735497

CALCULATED PROPERTIES

• Acid pKa: 3.6284518
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3484902
• LogD (pH = 7.4): -0.11650281
• Log P: 3.2163937
• Molar Refractivity: 75.354 cm^3
• Polarizability: 29.981703 Å^3
• Polar Surface Area: 62.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.827

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%