1-[(2-chloro-1,3-thiazol-5-yl)methyl]-1H-indole-3-carbaldehyde - ≥95% , CAS No.439095-43-9

CAS: 439095-43-9 Cat. No.: C1043785 Peso molecular: 276.8 PubChem CID: 2764071

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C2C(=C1)C(=CN2CC3=CN=C(S3)Cl)C=O
• IUPAC Name: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]indole-3-carbaldehyde
• InChIKey: ZBXXBNWXTDBIIP-UHFFFAOYSA-N
• INCHI: 1S/C13H9ClN2OS/c14-13-15-5-10(18-13)7-16-6-9(8-17)11-3-1-2-4-12(11)16/h1-6,8H,7H2
• Isómeros SMILES: C1=CC=C2C(=C1)C(=CN2CC3=CN=C(S3)Cl)C=O
• PubChem CID: 2764071
• Peso molecular: 276.8

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Aryl-aldehydes 2,5-disubstituted thiazoles Substituted pyrroles Benzenoids Aryl chlorides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - 2,5-disubstituted 1,3-thiazole - Aryl-aldehyde - Aryl chloride - Aryl halide - Substituted pyrrole - Benzenoid - Vinylogous amide - Heteroaromatic compound - Thiazole - Azole - Pyrrole - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Organic oxygen compound - Aldehyde - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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

Propiedades químicas y físicas

• Peso molecular: 276.740 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 276.012 Da
• Monoisotopic Mass: 276.012 Da
• Topological Polar Surface Area: 63.100 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 317.000
• 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