6-Fluoroindole - ≥98% , CAS No.399-51-9

CAS: 399-51-9 Cat. No.: F111471 Molecular Weight: 135.14 Beilstein Registry Number: 112192 EC Number: 700-113-1

GRADE & PURITY ≥98%

Synonyms

NSC 520436 | 6-Fluoroindole | F0352 | YYFFEPUCAKVRJX-UHFFFAOYSA-N | 6-fluoro-1H-indole | Morpholine, 4-(1-oxo-3-phenyl-2-propenyl)-, (E)- | 6-fluoroindol | NSC 520436 | AM971 | EN300-39393 | F-4540 | FT-0621132 | NSC520436 | NSC-520436 | SCHEMBL444450 | Z

Storage

Protected from light,Room temperature

Shipped In

Normal

Overview

Product Introduction

6-Fluoroindole is a halogen substituted indole. Experimental ionization potential of 6-fluoroindole has been evaluated. Preparation of 6-fluoroindole via nitration of indoline has been reported.

Application

6-Fluoroindole acts as a reagent in the synthesis of tryptophan dioxygenase inhibitors pyridyl-ethenyl-indoles, which acts as a potential anticancer immunomodulator. It is also employed as an antifungal and antibacterial agent. Further, it serves as a potent selective serotonin reuptake inhibitor. In addition to this, it is used as a inhibitor of HIV-1 attachment.

Specifications

Synonyms

NSC 520436 | 6-Fluoroindole | F0352 | YYFFEPUCAKVRJX-UHFFFAOYSA-N | 6-fluoro-1H-indole | Morpholine, 4-(1-oxo-3-phenyl-2-propenyl)-, (E)- | 6-fluoroindol | NSC 520436 | AM971 | EN300-39393 | F-4540 | FT-0621132 | NSC520436 | NSC-520436 | SCHEMBL444450 | Z

Specifications & Purity

≥98%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488189611
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488189611
• Canonical Smiles: C1=CC(=CC2=C1C=CN2)F
• IUPAC Name: 6-fluoro-1H-indole
• InChIKey: YYFFEPUCAKVRJX-UHFFFAOYSA-N
• INCHI: 1S/C8H6FN/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5,10H
• Isomeric SMILES: C1=CC(=CC2=C1C=CN2)F
• WGK Germany: 3
• Molecular Weight: 135.14
• Beilstein: 112192
• Reaxy-Rn: 112192
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=112192&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Benzenoids Aryl fluorides Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Benzenoid - Aryl halide - Aryl fluoride - Heteroaromatic compound - Pyrrole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CDK5 Tchem Cyclin-dependent kinase 5/CDK5 activator 1 (3697 Activities)

Discover Target: CDK5

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water
• Sensitivity: Light sensitive
• Melt Point(°C): 72-76°C
• Molecular Weight: 135.140 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 135.048 Da
• Monoisotopic Mass: 135.048 Da
• Topological Polar Surface Area: 15.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 126.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1