Etil-4-fluoroindol-2-carboxilato , CAS No.348-32-3

CAS: 348-32-3 Cat. No.: E331037 Fórmula: C₁₁H₁₀FNO₂ Peso molecular: 207.2

Synonyms

Ethyl-4-fluoroindole-2-carboxylate | Ethyl 4-fluoro-1H-indole-2-carboxylate | SCHEMBL5622391 | 2-Amino-4,5-dimethylthiophene-3-carboxylicacidmethylester | DTXSID90624613 | AMY14057 | AKOS005254341 | J-521009 | ethyl 4-fluoroindole-2-carboxylate | C11H10FN

Storage

Room temperature

Shipped In

Normal

Especificaciones

Sinónimos

Ethyl-4-fluoroindole-2-carboxylate | Ethyl 4-fluoro-1H-indole-2-carboxylate | SCHEMBL5622391 | 2-Amino-4,5-dimethylthiophene-3-carboxylicacidmethylester | DTXSID90624613 | AMY14057 | AKOS005254341 | J-521009 | ethyl 4-fluoroindole-2-carboxylate | C11H10FN

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

Sonrisas canónicas

CCOC(=O)C1=CC2=C(N1)C=CC=C2F

IUPAC Name

ethyl 4-fluoro-1H-indole-2-carboxylate

InChIKey

ODEXIEZAUJDKKO-UHFFFAOYSA-N

INCHI

1S/C11H10FNO2/c1-2-15-11(14)10-6-7-8(12)4-3-5-9(7)13-10/h3-6,13H,2H2,1H3

Isómeros SMILES

CCOC(=O)C1=CC2=C(N1)C=CC=C2F

Peso molecular

207.2

Reaxy-Rn

186866

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=186866&ln=

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 Benzenoids Aryl fluorides Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Pyrrole-2-carboxylic acid or derivatives - Aryl fluoride - Aryl halide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Organofluoride - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - 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: 207.200 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 207.07 Da
• Monoisotopic Mass: 207.07 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 247.000
• 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