4-Ethoxy-1H-indol-2-carbonsäure - ≥95% , CAS No.29970-01-2

CAS: 29970-01-2 Cat. No.: E709088 Summenformel: C₁₁H₁₁NO₃ Molekulargewicht: 205.22 EG-Nummer: 827-642-1 PubChem CID: 4203428

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Room temperature

Reinheit

≥95%

Namen und Kennungen

Kanonisches Lächeln

CCOC1=CC=CC2=C1C=C(N2)C(=O)O

IUPAC Name

4-ethoxy-1H-indole-2-carboxylic acid

InChIKey

LJWIZTFZBBEWOJ-UHFFFAOYSA-N

INCHI

1S/C11H11NO3/c1-2-15-10-5-3-4-8-7(10)6-9(12-8)11(13)14/h3-6,12H,2H2,1H3,(H,13,14)

Isomere SMILES

CCOC1=CC=CC2=C1C=C(N2)C(=O)O

PubChem CID

4203428

Molekulargewicht

205.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Indoles Pyrrole 2-carboxylic acids Phenol ethers Alkyl aryl ethers Substituted pyrroles Heteroaromatic compounds Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - Indole - Phenol ether - Pyrrole-2-carboxylic acid - Pyrrole-2-carboxylic acid or derivatives - Alkyl aryl ether - Benzenoid - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Azacycle - Carboxylic acid derivative - Ether - Carboxylic acid - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteropolycyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 205.210 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 205.074 Da
• Monoisotopic Mass: 205.074 Da
• Topological Polar Surface Area: 62.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 244.000
• 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