3-methyl-1H-indole-2-carboxamide , CAS No.681477-53-2

CAS: 681477-53-2 Cat. No.: M1011724 PubChem CID: 2752629

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(NC2=CC=CC=C12)C(=O)N
• IUPAC Name: 3-methyl-1H-indole-2-carboxamide
• InChIKey: AGLXAUZHPJSEET-UHFFFAOYSA-N
• INCHI: 1S/C10H10N2O/c1-6-7-4-2-3-5-8(7)12-9(6)10(11)13/h2-5,12H,1H3,(H2,11,13)
• Isomeric SMILES: CC1=C(NC2=CC=CC=C12)C(=O)N
• PubChem CID: 2752629

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: Indolecarboxamides and derivatives
• Alternative Parents: 3-methylindoles Pyrrole carboxamides 2-heteroaryl carboxamides Substituted pyrroles Benzenoids Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxamide derivative - 3-methylindole - 3-alkylindole - Indole - 2-heteroaryl carboxamide - Pyrrole-2-carboxylic acid or derivatives - Pyrrole-2-carboxamide - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Carboxamide group - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxamides and derivatives. These are compounds containing a carboxamide group attached 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: 174.200 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 174.079 Da
• Monoisotopic Mass: 174.079 Da
• Topological Polar Surface Area: 58.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 217.000
• 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