(4-bromophenyl)-1H-indol-7-yl-methanone - ≥99% , CAS No.91714-50-0

CAS: 91714-50-0 Cat. No.: H725404 Peso molecular: 300.15 PubChem CID: 11012009

GRADE & PURITY ≥99%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥99%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥99%

Nombres e identificadores

• Sonrisas canónicas: C1=CC2=C(C(=C1)C(=O)C3=CC=C(C=C3)Br)NC=C2
• IUPAC Name: (4-bromophenyl)-(1H-indol-7-yl)methanone
• InChIKey: RNXKQFMCSXIADL-UHFFFAOYSA-N
• INCHI: 1S/C15H10BrNO/c16-12-6-4-11(5-7-12)15(18)13-3-1-2-10-8-9-17-14(10)13/h1-9,17H
• Isómeros SMILES: C1=CC2=C(C(=C1)C(=O)C3=CC=C(C=C3)Br)NC=C2
• PubChem CID: 11012009
• Peso molecular: 300.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Indoles and derivatives
      • Subclass Benzoylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Benzoylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoylindoles
• Alternative Parents: Benzophenones Aryl-phenylketones Indoles Benzoyl derivatives Bromobenzenes Aryl bromides Vinylogous amides Pyrroles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoylindole - Benzophenone - Aryl-phenylketone - Indole - Benzoyl - Aryl ketone - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Vinylogous amide - Pyrrole - Ketone - Azacycle - Organobromide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.
• 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: 300.150 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 298.995 Da
• Monoisotopic Mass: 298.995 Da
• Topological Polar Surface Area: 32.900 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 312.000
• 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