4-chloro(2-14C)-1H-indole

• ChemBase ID: 164346
• Molecular Formular: C8H6ClN
• Molecular Mass: 153.58548199
• Monoisotopic Mass: 153.02211887
• SMILES: c1ccc2c(c1Cl)c[14cH][nH]2
• Canonical SMILES: Clc1cccc2c1c[14cH][nH]2
• InChI: InChI=1S/C8H6ClN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H/i5+2
• InChIKey: SVLZRCRXNHITBY-RHRFEJLCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro(2-^1^4C)-1H-indole
• IUPAC Traditional name: 4-chloro(2-^1^4C)-1H-indole
• Synonyms: 4-Chloro-1H-indole-2-14C; NSC 88141-2-14C; 4-Chloroindole-2-14C

Database IDs

• CAS Number: 210110-92-2
• PubChem SID: 162258481
• PubChem CID: 45038643

CALCULATED PROPERTIES

• Acid pKa: 16.102888
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.6760526
• LogD (pH = 7.4): 2.6760526
• Log P: 2.6760526
• Molar Refractivity: 41.9493 cm^3
• Polarizability: 17.424847 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Light-Yellow Liquid
• Boiling Point: 95-100°C/0.5 mm Hg

DETAILS

Toronto Research Chemicals - C367002

Indole derivative. Inhibitor

REFERENCES

• Jadhav, A. L., et al.: Drug Dev. Res., 23, 83 (1991)