7-(Trifluoromethyl)isatin - ≥98% , CAS No.391-12-8

CAS: 391-12-8 Cat. No.: T121636 Molecular Weight: 215.13 Beilstein Registry Number: 21(3/4)5455 EC Number: 672-653-5 PubChem CID: 604575

GRADE & PURITY ≥98%

Synonyms

UNII-RLA848X4KR | 7-(trifluoromethyl)-2,3-dihydro-1h-indole-2,3-dione | 7-(Trifluoromethyl)isatin | 7-trifluoromethyl indoline-2,3-dione | 7-(trifluoromethyl)-1~{H}-indole-2,3-dione | J-519335 | T-6392 | Diloxanide furoate 100 microg/mL in Acetonitrile |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

UNII-RLA848X4KR | 7-(trifluoromethyl)-2, 3-dihydro-1h-indole-2, 3-dione | 7-(Trifluoromethyl)isatin | 7-trifluoromethyl indoline-2, 3-dione | 7-(trifluoromethyl)-1~{H}-indole-2, 3-dione | J-519335 | T-6392 | Diloxanide furoate 100 microg/mL in Acetonitrile |

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488190660
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488190660
• Canonical Smiles: C1=CC2=C(C(=C1)C(F)(F)F)NC(=O)C2=O
• IUPAC Name: 7-(trifluoromethyl)-1H-indole-2,3-dione
• InChIKey: MXLDJTXXAYVWDF-UHFFFAOYSA-N
• INCHI: 1S/C9H4F3NO2/c10-9(11,12)5-3-1-2-4-6(5)13-8(15)7(4)14/h1-3H,(H,13,14,15)
• Isomeric SMILES: C1=CC2=C(C(=C1)C(F)(F)F)NC(=O)C2=O
• PubChem CID: 604575
• Molecular Weight: 215.13
• Beilstein: 21(3/4)5455
• Reaxy-Rn: 195384

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolines
• Alternative Parents: Aryl ketones Benzenoids Vinylogous amides Secondary carboxylic acid amides Lactams Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dihydroindole - Aryl ketone - Benzenoid - Vinylogous amide - Carboxamide group - Ketone - Lactam - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Alkyl fluoride - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Alkyl halide - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolines. These are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.
• 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)

ACHE Tclin Acetylcholinesterase (18204 Activities)

Discover Target: ACHE

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

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

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

CES1 Tchem Acyl coenzyme A:cholesterol acyltransferase (1029 Activities)

Discover Target: CES1

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in acetone
• Melt Point(°C): 193°C
• Molecular Weight: 215.130 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 215.019 Da
• Monoisotopic Mass: 215.019 Da
• Topological Polar Surface Area: 46.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 313.000
• 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

References

1. Cuiling Wang, Jiaxu Yan, Mo Du, Joseph A. Burlison, Chi Li, Yanni Sun, Danqing Zhao, Jianli Liu.  (2017)  One step synthesis of indirubins by reductive coupling of isatins with KBH4.  TETRAHEDRON,      [PMID:] [10.1016/j.tet.2017.03.077]