4-Bromo-1H-indole-7-carboxamide - ≥97% , CAS No.1211596-82-5

CAS: 1211596-82-5 Cat. No.: B680783 Molecular Weight: 239.07

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C2C=CNC2=C1C(=O)N)Br
• IUPAC Name: 4-bromo-1H-indole-7-carboxamide
• InChIKey: SRGYDNIXPOHONC-UHFFFAOYSA-N
• INCHI: 1S/C9H7BrN2O/c10-7-2-1-6(9(11)13)8-5(7)3-4-12-8/h1-4,12H,(H2,11,13)
• Isomeric SMILES: C1=CC(=C2C=CNC2=C1C(=O)N)Br
• Alternate CAS: 1211596-82-5
• Molecular Weight: 239.07

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxamides and derivatives
• Alternative Parents: 4-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 - 4-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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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