methyl 6-(benzyloxy)-1H-indole-2-carboxylate

• ChemBase ID: 35994
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: c1c(cc2[nH]c(cc2c1)C(=O)OC)OCc1ccccc1
• Canonical SMILES: COC(=O)c1cc2c([nH]1)cc(cc2)OCc1ccccc1
• InChI: InChI=1S/C17H15NO3/c1-20-17(19)16-9-13-7-8-14(10-15(13)18-16)21-11-12-5-3-2-4-6-12/h2-10,18H,11H2,1H3
• InChIKey: GSULHLQFRMLEEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(benzyloxy)-1H-indole-2-carboxylate
• IUPAC Traditional name: methyl 6-(benzyloxy)-1H-indole-2-carboxylate
• Synonyms: Methyl 6-(benzyloxy)-1H-indole-2-carboxylate

Database IDs

• CAS Number: 103781-89-1
• MDL Number: MFCD04967027
• PubChem SID: 160999301
• PubChem CID: 4715068

CALCULATED PROPERTIES

• Acid pKa: 11.1870985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5622869
• LogD (pH = 7.4): 3.5622256
• Log P: 3.5622878
• Molar Refractivity: 80.1231 cm^3
• Polarizability: 32.082188 Å^3
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 4.208

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 98%