N,N-Dipropyl-3-indoleglyoxylamide , CAS No.52061-52-6

CAS: 52061-52-6 Cat. No.: N982202 Molecular Weight: 272.340

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCN(CCC)C(=O)C(=O)C1=CNC2=CC=CC=C21
• IUPAC Name: 2-(1H-indol-3-yl)-2-oxo-N,N-dipropylacetamide
• InChIKey: LPONDQXUNYHAAJ-UHFFFAOYSA-N
• INCHI: 1S/C16H20N2O2/c1-3-9-18(10-4-2)16(20)15(19)13-11-17-14-8-6-5-7-12(13)14/h5-8,11,17H,3-4,9-10H2,1-2H3
• Molecular Weight: 272.340

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: Indoles
• Alternative Parents: Aryl ketones Substituted pyrroles Benzenoids Vinylogous amides Tertiary carboxylic acid amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl ketone - Substituted pyrrole - Benzenoid - Pyrrole - Tertiary carboxylic acid amide - Vinylogous amide - Heteroaromatic compound - Ketone - Carboxamide group - Azacycle - Carboxylic acid derivative - Organic oxide - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indoles. These are compounds containing an indole moiety, which consists of pyrrole ring fused to benzene to form 2,3-benzopyrrole.
• 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: 272.340 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 272.152 Da
• Monoisotopic Mass: 272.152 Da
• Topological Polar Surface Area: 53.200 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 350.000
• 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