TCS 1105 - ≥99%(HPLC) , CAS No.185391-33-7

CAS: 185391-33-7 Cat. No.: T286790 Molecular Weight: 296.3 PubChem CID: 2986030

GRADE & PURITY ≥99%(HPLC)

Synonyms

N-(4-fluorobenzyl)-2-(1H-indol-3-yl)-2-oxoacetamide | N-[(-4-Fluorophenyl)methyl]-α-oxo-1H-indole-3-acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-(4-fluorobenzyl)-2-(1H-indol-3-yl)-2-oxoacetamide | N-[(-4-Fluorophenyl)methyl]-α-oxo-1H-indole-3-acetamide

Specifications & Purity

≥99%(HPLC)

Biochemical and Physiological Mechanisms

GABAAbenzodiazepine receptor (BZR) ligand. Acts as an agonist atα2and antagonist atα1benzodiazepine receptors (Kivalues are 118 and 245 nM respectively). Anxiolytic agent lacking sedative activity.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥99%(HPLC)

Names and Identifiers

• Pubchem Sid: 504762266
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762266
• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)NCC3=CC=C(C=C3)F
• IUPAC Name: N-[(4-fluorophenyl)methyl]-2-(1H-indol-3-yl)-2-oxoacetamide
• InChIKey: VWCCHJFFYCGXFL-UHFFFAOYSA-N
• INCHI: 1S/C17H13FN2O2/c18-12-7-5-11(6-8-12)9-20-17(22)16(21)14-10-19-15-4-2-1-3-13(14)15/h1-8,10,19H,9H2,(H,20,22)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)C(=O)C(=O)NCC3=CC=C(C=C3)F
• PubChem CID: 2986030
• Molecular Weight: 296.3

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: Aryl ketones Fluorobenzenes Substituted pyrroles Aryl fluorides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Ketone - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organohalogen compound - Organofluoride - 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)

GABRA2 Tclin GABA receptor alpha-2 subunit (271 Activities)

Discover Target: GABRA2

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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

Gabrp GABA-A receptor; anion channel (5731 Activities)

Discover Target: Gabrp

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

Gabrg2 GABA-A receptor; alpha-1/beta-2/gamma-2 (554 Activities)

Discover Target: Gabrg2

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 29.63, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 5.93, Max Conc. mM: 20
• Molecular Weight: 296.290 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 296.096 Da
• Monoisotopic Mass: 296.096 Da
• Topological Polar Surface Area: 62.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 421.000
• 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