N-[2-(1H-indol-3-yl)ethyl]furan-2-carboxamide , CAS No.215789-23-4

CAS: 215789-23-4 Cat. No.: N1028901 Molecular Weight: 254.3 PubChem CID: 744531

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=CC=CO3
• IUPAC Name: N-[2-(1H-indol-3-yl)ethyl]furan-2-carboxamide
• InChIKey: DRMVPEKPNDBZMT-UHFFFAOYSA-N
• INCHI: 1S/C15H14N2O2/c18-15(14-6-3-9-19-14)16-8-7-11-10-17-13-5-2-1-4-12(11)13/h1-6,9-10,17H,7-8H2,(H,16,18)
• Isomeric SMILES: C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=CC=CO3
• PubChem CID: 744531
• Molecular Weight: 254.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indoles
• Intermediate Tree Nodes: Not available
• Direct Parent: 3-alkylindoles
• Alternative Parents: Furoic acid and derivatives 2-heteroaryl carboxamides Substituted pyrroles Benzenoids Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-alkylindole - 2-heteroaryl carboxamide - Furoic acid or derivatives - Benzenoid - Substituted pyrrole - Furan - Pyrrole - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 3-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 3-position.
• 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: 254.280 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 254.106 Da
• Monoisotopic Mass: 254.106 Da
• Topological Polar Surface Area: 58.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 321.000
• 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