1H-Indole-2-carboxylic acid, 1-(cyanomethyl)-, ethyl ester , CAS No.126718-04-5

CAS: 126718-04-5 Cat. No.: H669750 Molecular Weight: 228.25 PubChem CID: 713238

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 2.4

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1N(CC#N)C2C(=CC=CC=2)C=1
• IUPAC Name: ethyl 1-(cyanomethyl)indole-2-carboxylate
• InChIKey: BORDUBSKEZATIX-UHFFFAOYSA-N
• INCHI: 1S/C13H12N2O2/c1-2-17-13(16)12-9-10-5-3-4-6-11(10)15(12)8-7-14/h3-6,9H,2,8H2,1H3
• Isomeric SMILES: CCOC(=O)C1=CC2=CC=CC=C2N1CC#N
• PubChem CID: 713238
• Molecular Weight: 228.25

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: N-alkylindoles Indoles Pyrrole carboxylic acids and derivatives Substituted pyrroles Benzenoids Heteroaromatic compounds Carboxylic acid esters Nitriles Monocarboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - N-alkylindole - Indole - Pyrrole-2-carboxylic acid or derivatives - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonitrile - Nitrile - Azacycle - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 228.250 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 228.09 Da
• Monoisotopic Mass: 228.09 Da
• Topological Polar Surface Area: 55.000 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 334.000
• 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