ethyl 4-(benzyloxy)-1H-indole-2-carboxylate

• ChemBase ID: 81200
• Molecular Formular: C18H17NO3
• Molecular Mass: 295.33248
• Monoisotopic Mass: 295.12084341
• SMILES: [nH]1c2c(c(ccc2)OCc2ccccc2)cc1C(=O)OCC
• Canonical SMILES: CCOC(=O)c1[nH]c2c(c1)c(ccc2)OCc1ccccc1
• InChI: InChI=1S/C18H17NO3/c1-2-21-18(20)16-11-14-15(19-16)9-6-10-17(14)22-12-13-7-4-3-5-8-13/h3-11,19H,2,12H2,1H3
• InChIKey: HIQPISGKBJHKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(benzyloxy)-1H-indole-2-carboxylate
• IUPAC Traditional name: ethyl 4-(benzyloxy)-1H-indole-2-carboxylate
• Synonyms: 4-(Benzyloxy)-2-(ethoxycarbonyl)-1H-indole; Ethyl 4-(benzyloxy)-1H-indole-2-carboxylate

Database IDs

• CAS Number: 27737-55-9
• MDL Number: MFCD00016687
• PubChem SID: 162068319
• PubChem CID: 119707

CALCULATED PROPERTIES

• Acid pKa: 11.447945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9190953
• LogD (pH = 7.4): 3.9190617
• Log P: 3.9190958
• Molar Refractivity: 84.8717 cm^3
• Polarizability: 33.93185 Å^3
• Polar Surface Area: 51.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168-172°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Store under Argon/Keep Cold