3-Formyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile , CAS No.1186404-95-4

CAS: 1186404-95-4 Cat. No.: F1031460 Molecular Weight: 238.17 PubChem CID: 45588353

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=C(C(=CC2=C1C(=CN2)C=O)C(F)(F)F)C#N
• IUPAC Name: 3-formyl-6-(trifluoromethyl)-1H-indole-5-carbonitrile
• InChIKey: RKQBSHSPTCCKLV-UHFFFAOYSA-N
• INCHI: 1S/C11H5F3N2O/c12-11(13,14)9-2-10-8(1-6(9)3-15)7(5-17)4-16-10/h1-2,4-5,16H
• Isomeric SMILES: C1=C(C(=CC2=C1C(=CN2)C=O)C(F)(F)F)C#N
• PubChem CID: 45588353
• Molecular Weight: 238.17

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-aldehydes Substituted pyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Nitriles Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl-aldehyde - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Carbonitrile - Nitrile - Azacycle - Cyanide - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl fluoride - Aldehyde - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Alkyl halide - 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

Chemical and Physical Properties

• Molecular Weight: 238.160 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 238.035 Da
• Monoisotopic Mass: 238.035 Da
• Topological Polar Surface Area: 56.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 359.000
• 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