Ethyl 3-{[3-(trifluoromethyl)benzoyl]amino}-1H-indole-2-carboxylate - ≥97% , CAS No.338968-28-8

CAS: 338968-28-8 Cat. No.: E1035293 Molecular Weight: 376.34 PubChem CID: 2000851

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)C3=CC(=CC=C3)C(F)(F)F
• IUPAC Name: ethyl 3-[[3-(trifluoromethyl)benzoyl]amino]-1H-indole-2-carboxylate
• InChIKey: ZTVBDHZXBOGEMK-UHFFFAOYSA-N
• INCHI: 1S/C19H15F3N2O3/c1-2-27-18(26)16-15(13-8-3-4-9-14(13)23-16)24-17(25)11-6-5-7-12(10-11)19(20,21)22/h3-10,23H,2H2,1H3,(H,24,25)
• Isomeric SMILES: CCOC(=O)C1=C(C2=CC=CC=C2N1)NC(=O)C3=CC(=CC=C3)C(F)(F)F
• PubChem CID: 2000851
• Molecular Weight: 376.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Trifluoromethylbenzenes Benzamides Indoles Pyrrole carboxylic acids and derivatives Benzoyl derivatives Substituted pyrroles Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organofluorides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Indole - Benzoyl - Pyrrole-2-carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Pyrrole - Carboxamide group - Carboxylic acid ester - Secondary carboxylic acid amide - Monocarboxylic acid or derivatives - Azacycle - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl halide - Alkyl fluoride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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

Chemical and Physical Properties

• Melt Point(°C): 212-214
• Molecular Weight: 376.300 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 376.103 Da
• Monoisotopic Mass: 376.103 Da
• Topological Polar Surface Area: 71.200 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 555.000
• 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