methyl 7-(benzyloxy)-1H-indole-5-carboxylate

• ChemBase ID: 45144
• Molecular Formular: C17H15NO3
• Molecular Mass: 281.3059
• Monoisotopic Mass: 281.10519335
• SMILES: c1(C(=O)OC)cc2c(c(c1)OCc1ccccc1)[nH]cc2
• Canonical SMILES: COC(=O)c1cc(OCc2ccccc2)c2c(c1)cc[nH]2
• InChI: InChI=1S/C17H15NO3/c1-20-17(19)14-9-13-7-8-18-16(13)15(10-14)21-11-12-5-3-2-4-6-12/h2-10,18H,11H2,1H3
• InChIKey: YIBLEJYPNQHEIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-(benzyloxy)-1H-indole-5-carboxylate
• IUPAC Traditional name: methyl 7-(benzyloxy)-1H-indole-5-carboxylate
• Synonyms: Methyl 7-(benzyloxy)-1H-indole-5-carboxylate

Database IDs

• MDL Number: MFCD12922683
• PubChem SID: 162049907
• PubChem CID: 45588359

CALCULATED PROPERTIES

• Acid pKa: 14.842949
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6422865
• LogD (pH = 7.4): 3.6422865
• Log P: 3.6422865
• Molar Refractivity: 80.2456 cm^3
• Polarizability: 32.07971 Å^3
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147 °C; 145-147°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%