methyl 3,5-diiodo-1H-indole-2-carboxylate , CAS No.885949-47-3

CAS: 885949-47-3 Cat. No.: M1032332 Peso molecular: 426.98 PubChem CID: 2764556

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC(=O)C1=C(C2=C(N1)C=CC(=C2)I)I
• IUPAC Name: methyl 3,5-diiodo-1H-indole-2-carboxylate
• InChIKey: DSDHHKFKQJKTNJ-UHFFFAOYSA-N
• INCHI: 1S/C10H7I2NO2/c1-15-10(14)9-8(12)6-4-5(11)2-3-7(6)13-9/h2-4,13H,1H3
• Isómeros SMILES: COC(=O)C1=C(C2=C(N1)C=CC(=C2)I)I
• PubChem CID: 2764556
• Peso molecular: 426.98

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: Indolecarboxylic acids and derivatives
• Alternative Parents: Indoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Aryl iodides Benzenoids Vinylogous halides Heteroaromatic compounds Methyl esters Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organoiodides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Pyrrole-2-carboxylic acid or derivatives - Aryl halide - Aryl iodide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous halide - Methyl ester - Pyrrole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organopnictogen compound - Organoiodide - Organohalogen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked 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: 426.980 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 426.857 Da
• Monoisotopic Mass: 426.857 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 262.000
• 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