Synonyms

BRD-K13448040-001-01-1 | Maybridge3_000434 | 1H-indol-3-yl butanoate | 1H-Indol-3-yl butyrate | A826286 | p-Methoxyphenylsulfonyl hydrazide | SCHEMBL148210 | AMY41674 | FT-0615877 | UNII-ADF524U6R4 | 2-n-Butyl-3-(3,5-diiodo-4-hydroxy benzoyl) benzofuran |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

BRD-K13448040-001-01-1 | Maybridge3_000434 | 1H-indol-3-yl butanoate | 1H-Indol-3-yl butyrate | A826286 | p-Methoxyphenylsulfonyl hydrazide | SCHEMBL148210 | AMY41674 | FT-0615877 | UNII-ADF524U6R4 | 2-n-Butyl-3-(3, 5-diiodo-4-hydroxy benzoyl) benzofuran |

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CCCC(=O)OC1=CNC2=CC=CC=C21
• IUPAC Name: 1H-indol-3-yl butanoate
• InChIKey: DPUSLOQBAPOARC-UHFFFAOYSA-N
• INCHI: 1S/C12H13NO2/c1-2-5-12(14)15-11-8-13-10-7-4-3-6-9(10)11/h3-4,6-8,13H,2,5H2,1H3
• Isómeros SMILES: CCCC(=O)OC1=CNC2=CC=CC=C21
• Peso molecular: 203.243
• Reaxy-Rn: 171362
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=171362&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indoles
• Alternative Parents: Fatty acid esters Substituted pyrroles Benzenoids Heteroaromatic compounds Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Fatty acid ester - Substituted pyrrole - Benzenoid - Fatty acyl - Heteroaromatic compound - Pyrrole - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Aromatic heteropolycyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 203.240 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 203.095 Da
• Monoisotopic Mass: 203.095 Da
• Topological Polar Surface Area: 42.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 230.000
• 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