3-iodo-5-methoxy-6-(trifluoromethyl)-1H-indole , CAS No.1171918-93-6

CAS: 1171918-93-6 Cat. No.: I1005746 Molecular Weight: 341.07 PubChem CID: 45588289

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C2C(=C1)C(=CN2)I)C(F)(F)F
• IUPAC Name: 3-iodo-5-methoxy-6-(trifluoromethyl)-1H-indole
• InChIKey: XATNKZPTOXCYNE-UHFFFAOYSA-N
• INCHI: 1S/C10H7F3INO/c1-16-9-2-5-7(14)4-15-8(5)3-6(9)10(11,12)13/h2-4,15H,1H3
• Isomeric SMILES: COC1=C(C=C2C(=C1)C(=CN2)I)C(F)(F)F
• PubChem CID: 45588289
• Molecular Weight: 341.07

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: Anisoles Alkyl aryl ethers Pyrrolines Pyrroles Heteroaromatic compounds Vinyl iodides Iodoalkenes Dialkylamines Azacyclic compounds Organopnictogen compounds Organoiodides Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Anisole - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Pyrroline - Pyrrole - Azacycle - Iodoalkene - Haloalkene - Vinyl iodide - Vinyl halide - Secondary amine - Ether - Secondary aliphatic amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - 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: 341.070 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 340.952 Da
• Monoisotopic Mass: 340.952 Da
• Topological Polar Surface Area: 25.000 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 261.000
• 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