2-(7-ethyl-1H-indol-3-yl)ethan-1-ol

• ChemBase ID: 168779
• Molecular Formular: C12H15NO
• Molecular Mass: 189.2536
• Monoisotopic Mass: 189.11536411
• SMILES: c1ccc2c(c1CC)[nH]cc2CCO
• Canonical SMILES: OCCc1c[nH]c2c1cccc2CC
• InChI: InChI=1S/C12H15NO/c1-2-9-4-3-5-11-10(6-7-14)8-13-12(9)11/h3-5,8,13-14H,2,6-7H2,1H3
• InChIKey: UVSDNCAZVSQJQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7-ethyl-1H-indol-3-yl)ethan-1-ol
• IUPAC Traditional name: 2-(7-ethyl-1H-indol-3-yl)ethanol
• Synonyms: 7-Ethyl-indole-3-ethanol; 2-(7-Ethyl-1H-indol-3-yl)-ethanol; 3-(2-Hydroxyethyl)-7-ethylindole; 7-Ethyl-1H-indole-3-ethanol; 7-Ethyl-3-indoleethanol; 7-Ethyltryptophol

Database IDs

• CAS Number: 41340-36-7
• PubChem SID: 162262911
• PubChem CID: 198231

CALCULATED PROPERTIES

• Acid pKa: 15.823702
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.5513093
• LogD (pH = 7.4): 2.5513093
• Log P: 2.5513093
• Molar Refractivity: 58.3576 cm^3
• Polarizability: 23.415024 Å^3
• Polar Surface Area: 36.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Beige Solid
• Melting Point: 44-45°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - E931880

Key intermediate in the preparation of the non-steroidal anti-inflammatory drug Etodolac.

REFERENCES

• El Kousy, N., et al.: J. Pharm. Biomed. Anal., 20, 185 (1999)