4,6-dichloro-1H-indole

• ChemBase ID: 167074
• Molecular Formular: C8H5Cl2N
• Molecular Mass: 186.038
• Monoisotopic Mass: 184.97990453
• SMILES: c1(cc(c2c(c1)[nH]cc2)Cl)Cl
• Canonical SMILES: Clc1cc(Cl)c2c(c1)[nH]cc2
• InChI: InChI=1S/C8H5Cl2N/c9-5-3-7(10)6-1-2-11-8(6)4-5/h1-4,11H
• InChIKey: NIXGYRHZQFZCCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-1H-indole
• IUPAC Traditional name: 4,6-dichloro-1H-indole
• Synonyms: 4,6-Dichloroindole; 4,6-Dichloro-1H-indole

Database IDs

• CAS Number: 101495-18-5
• PubChem SID: 162261207
• PubChem CID: 14419624

CALCULATED PROPERTIES

• Acid pKa: 15.77866
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.2800972
• LogD (pH = 7.4): 3.2800972
• Log P: 3.2800972
• Molar Refractivity: 46.7541 cm^3
• Polarizability: 19.271515 Å^3
• Polar Surface Area: 15.79 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%

DETAILS

Toronto Research Chemicals - D434850

4,6-Dichloro-1H-indole is a dichlorinated indole used in the preparation of various biologically active compounds such as trypase inhibitors and inhibitors of serotonin, norepinephrine, and dopamine reuptake.