N-(5-Bromo-4-chloro-1H-indol-3-yl)acetamide - ≥95% , CAS No.1330750-19-0

CAS: 1330750-19-0 Cat. No.: N955245 Molecular Weight: 287.54 PubChem CID: 56777323

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CNC2=C1C(=C(C=C2)Br)Cl
• IUPAC Name: N-(5-bromo-4-chloro-1H-indol-3-yl)acetamide
• InChIKey: ODDICQKIOOQWFK-UHFFFAOYSA-N
• INCHI: 1S/C10H8BrClN2O/c1-5(15)14-8-4-13-7-3-2-6(11)10(12)9(7)8/h2-4,13H,1H3,(H,14,15)
• Isomeric SMILES: CC(=O)NC1=CNC2=C1C(=C(C=C2)Br)Cl
• PubChem CID: 56777323
• Molecular Weight: 287.54

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: N-acetylarylamines Substituted pyrroles Benzenoids Aryl chlorides Aryl bromides Heteroaromatic compounds Acetamides Secondary carboxylic acid amides Azacyclic compounds Organochlorides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-acetylarylamine - Indole - N-arylamide - Aryl bromide - Aryl chloride - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Acetamide - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organochloride - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - 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: 287.540 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 285.951 Da
• Monoisotopic Mass: 285.951 Da
• Topological Polar Surface Area: 44.900 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 264.000
• 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