2-(3-cyano-1H-indol-1-yl)acetic acid , CAS No.626218-03-9

CAS: 626218-03-9 Cat. No.: C1062474 Molecular Weight: 200.2 EC Number: 965-604-7 PubChem CID: 652683

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2CC(=O)O)C#N
• IUPAC Name: 2-(3-cyanoindol-1-yl)acetic acid
• InChIKey: ABOATQKEOFCUPN-UHFFFAOYSA-N
• INCHI: 1S/C11H8N2O2/c12-5-8-6-13(7-11(14)15)10-4-2-1-3-9(8)10/h1-4,6H,7H2,(H,14,15)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2CC(=O)O)C#N
• PubChem CID: 652683
• Molecular Weight: 200.2

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: Indolyl carboxylic acids and derivatives
• Alternative Parents: N-alkylindoles Alpha amino acids and derivatives Indoles Substituted pyrroles Benzenoids Heteroaromatic compounds Nitriles Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - Alpha-amino acid or derivatives - N-alkylindole - Indole - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Azacycle - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
• 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: 200.190 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 200.059 Da
• Monoisotopic Mass: 200.059 Da
• Topological Polar Surface Area: 66.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 307.000
• 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