2-(2-methyl-1H-indol-3-yl)-2-oxoacetic acid - ≥95% , CAS No.62454-47-1

CAS: 62454-47-1 Cat. No.: M1033717 Molecular Weight: 203.190 EC Number: 884-633-5

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=C(C2=CC=CC=C2N1)C(=O)C(=O)O
• IUPAC Name: 2-(2-methyl-1H-indol-3-yl)-2-oxoacetic acid
• InChIKey: IYLDJJZSHNIIOQ-UHFFFAOYSA-N
• INCHI: 1S/C11H9NO3/c1-6-9(10(13)11(14)15)7-4-2-3-5-8(7)12-6/h2-5,12H,1H3,(H,14,15)
• Molecular Weight: 203.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indole-3-acetic acid derivatives
• Alternative Parents: Indoles Aryl ketones Substituted pyrroles Benzenoids Alpha-keto acids and derivatives Vinylogous amides Heteroaromatic compounds Alpha-hydroxy ketones Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole-3-acetic acid derivative - Indole - Aryl ketone - Alpha-keto acid - Keto acid - Benzenoid - Substituted pyrrole - Alpha-hydroxy ketone - Heteroaromatic compound - Vinylogous amide - Pyrrole - Ketone - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indole-3-acetic acid derivatives. These are compounds containing an acetic acid (or a derivative) linked to the C3 carbon atom of 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

Chemical and Physical Properties

• Molecular Weight: 203.190 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 203.058 Da
• Monoisotopic Mass: 203.058 Da
• Topological Polar Surface Area: 70.200 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 290.000
• 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