AM-679 (cannabinoid) , CAS No.335160-91-3

CAS: 335160-91-3 Cat. No.: A1021478 PubChem CID: 57458891

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC=C3I
• IUPAC Name: (2-iodophenyl)-(1-pentylindol-3-yl)methanone
• InChIKey: GAJBHYUAJOTAEW-UHFFFAOYSA-N
• INCHI: 1S/C20H20INO/c1-2-3-8-13-22-14-17(15-9-5-7-12-19(15)22)20(23)16-10-4-6-11-18(16)21/h4-7,9-12,14H,2-3,8,13H2,1H3
• Isomeric SMILES: CCCCCN1C=C(C2=CC=CC=C21)C(=O)C3=CC=CC=C3I
• Alternate CAS: 335160-91-3
• PubChem CID: 57458891

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Benzoylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoylindoles
• Alternative Parents: Aryl-phenylketones Indolecarboxylic acids and derivatives N-alkylindoles Indoles Benzoyl derivatives Iodobenzenes Aryl iodides Substituted pyrroles Vinylogous halides Vinylogous amides Heteroaromatic compounds Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organonitrogen compounds Organoiodides Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoylindole - Aryl-phenylketone - Indolecarboxylic acid derivative - N-alkylindole - Indole - Benzoyl - Aryl ketone - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Monocyclic benzene moiety - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Vinylogous halide - Pyrrole - Ketone - Azacycle - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organoiodide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoylindoles. These are organic compounds containing an indole attached to a benzoyl moiety through the acyl group.
• 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: 417.300 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 6
• Exact Mass: 417.059 Da
• Monoisotopic Mass: 417.059 Da
• Topological Polar Surface Area: 22.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 399.000
• 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