6-(5-Chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoic acid , CAS No.95853-92-2

CAS: 95853-92-2 Cat. No.: C1043378 PubChem CID: 129519

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Shipped In

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Specifications

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Names and Identifiers

• Canonical Smiles: CN1C2=C(C=C(C=C2)Cl)C(=C1C3=CN=CC=C3)CCCCCC(=O)O
• IUPAC Name: 6-(5-chloro-1-methyl-2-pyridin-3-ylindol-3-yl)hexanoic acid
• InChIKey: BYQANTGKEVLUKZ-UHFFFAOYSA-N
• INCHI: 1S/C20H21ClN2O2/c1-23-18-10-9-15(21)12-17(18)16(7-3-2-4-8-19(24)25)20(23)14-6-5-11-22-13-14/h5-6,9-13H,2-4,7-8H2,1H3,(H,24,25)
• Isomeric SMILES: CN1C2=C(C=C(C=C2)Cl)C(=C1C3=CN=CC=C3)CCCCCC(=O)O
• PubChem CID: 129519
• MeSH Entry Terms: 5-chloro-1-methyl-2-(3-pyridyl)-3-indolehexanoic acid;CGS 15435A;CGS-15435-A

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolyl carboxylic acids and derivatives
• Alternative Parents: 3-alkylindoles N-alkylindoles Medium-chain fatty acids Heterocyclic fatty acids Halogenated fatty acids Pyridines and derivatives Aryl chlorides Benzenoids N-methylpyrroles Heteroaromatic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Hydrocarbon derivatives Carbonyl compounds Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - N-alkylindole - 3-alkylindole - Indole - Medium-chain fatty acid - Halogenated fatty acid - Heterocyclic fatty acid - Aryl chloride - Aryl halide - N-methylpyrrole - Pyridine - Substituted pyrrole - Benzenoid - Fatty acid - Fatty acyl - Heteroaromatic compound - Pyrrole - Azacycle - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole ring.
• 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: 356.800 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 356.129 Da
• Monoisotopic Mass: 356.129 Da
• Topological Polar Surface Area: 55.100 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 447.000
• 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