5-bromo-1H-indole-7-carboxamide - ≥95% , CAS No.860624-91-5

CAS: 860624-91-5 Cat. No.: B734467 Peso molecular: 239.07 PubChem CID: 59600657

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Propiedades del producto

• ALogP: 1.6

Nombres e identificadores

• Sonrisas canónicas: C1=CNC2=C(C=C(C=C21)Br)C(=O)N
• IUPAC Name: 5-bromo-1H-indole-7-carboxamide
• InChIKey: DRIDRCGADKYDQD-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrN2O/c10-6-3-5-1-2-12-8(5)7(4-6)9(11)13/h1-4,12H,(H2,11,13)
• Isómeros SMILES: C1=CNC2=C(C=C(C=C21)Br)C(=O)N
• PubChem CID: 59600657
• Peso molecular: 239.07

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: 3-halobenzoic acids and derivatives Indoles Aryl bromides Vinylogous amides Pyrroles Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Indole - Aryl bromide - Aryl halide - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached 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

Propiedades químicas y físicas

• Peso molecular: 239.070 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 237.974 Da
• Monoisotopic Mass: 237.974 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 222.000
• 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