4-Bromo-1-methyl-1H-indole-3-carbaldehyde - ≥95% , CAS No.338760-45-5

CAS: 338760-45-5 Cat. No.: B1017257 Peso molecular: 238.080

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: CN1C=C(C2=C1C=CC=C2Br)C=O
• IUPAC Name: 4-bromo-1-methylindole-3-carbaldehyde
• InChIKey: SRHZOGUMQSGPFW-UHFFFAOYSA-N
• INCHI: 1S/C10H8BrNO/c1-12-5-7(6-13)10-8(11)3-2-4-9(10)12/h2-6H,1H3
• Peso molecular: 238.080

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 N-methylpyrroles Benzenoids Aryl bromides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Aryl-aldehyde - Aryl bromide - Aryl halide - N-methylpyrrole - Substituted pyrrole - Benzenoid - Pyrrole - Vinylogous amide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Aldehyde - Hydrocarbon derivative - Organic oxide - 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: 238.080 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 236.979 Da
• Monoisotopic Mass: 236.979 Da
• Topological Polar Surface Area: 22.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 209.000
• 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