benzyl 1H-indole-5-carboxylate

• ChemBase ID: 249011
• Molecular Formular: C16H13NO2
• Molecular Mass: 251.27992
• Monoisotopic Mass: 251.09462866
• SMILES: C(=O)(c1cc2c([nH]cc2)cc1)OCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)cc[nH]2)OCc1ccccc1
• InChI: InChI=1S/C16H13NO2/c18-16(19-11-12-4-2-1-3-5-12)14-6-7-15-13(10-14)8-9-17-15/h1-10,17H,11H2
• InChIKey: TYHQDGAMZGNGCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 1H-indole-5-carboxylate
• IUPAC Traditional name: benzyl 1H-indole-5-carboxylate
• Synonyms: benzyl 1H-indole-5-carboxylate

Database IDs

• MDL Number: MFCD13176765
• PubChem SID: 164304921
• PubChem CID: 10264164

CALCULATED PROPERTIES

• Acid pKa: 15.659768
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.799958
• LogD (pH = 7.4): 3.799958
• Log P: 3.799958
• Molar Refractivity: 73.7824 cm^3
• Polarizability: 29.585228 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.235

Product Information

• Purity: 95%