5-chloro-1-(4-fluorophenyl)-1H-indole

• ChemBase ID: 164242
• Molecular Formular: C14H9ClFN
• Molecular Mass: 245.6793632
• Monoisotopic Mass: 245.04075519
• SMILES: c1(ccc2c(c1)ccn2c1ccc(cc1)F)Cl
• Canonical SMILES: Fc1ccc(cc1)n1ccc2c1ccc(c2)Cl
• InChI: InChI=1S/C14H9ClFN/c15-11-1-6-14-10(9-11)7-8-17(14)13-4-2-12(16)3-5-13/h1-9H
• InChIKey: JYEKQDWSLSXYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-(4-fluorophenyl)-1H-indole
• IUPAC Traditional name: 5-chloro-1-(4-fluorophenyl)indole
• Synonyms: 1-(4-Fluorophenyl)-5-chloroindole; 5-Chloro-1-(4-fluorophenyl)-1H-indole; 5-Chloro-1-(4-fluorophenyl)indole

Database IDs

• CAS Number: 138900-22-8
• PubChem SID: 162258377
• PubChem CID: 10236188

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.3139
• LogD (pH = 7.4): 4.3139
• Log P: 4.3139
• Molar Refractivity: 77.1593 cm^3
• Polarizability: 27.326345 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C366370

Can be used in the preparation of serotoninergic S2 antagonists.

REFERENCES

• Andersen, K. et al.: J. Med. Chem. 39, 3723(1996)
• Perregaard, J. et al.: J. Med. Chem. 35, 1092(1992)