Apyramide - ≥99% , CAS No.68483-33-0

CAS: 68483-33-0 Cat. No.: A1055182 EC Number: 270-913-9 PubChem CID: 50204

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=C(C=C4)NC(=O)C
• IUPAC Name: (4-acetamidophenyl) 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate
• InChIKey: KWUFTKVMXUYTBF-UHFFFAOYSA-N
• INCHI: 1S/C27H23ClN2O5/c1-16-23(15-26(32)35-21-10-8-20(9-11-21)29-17(2)31)24-14-22(34-3)12-13-25(24)30(16)27(33)18-4-6-19(28)7-5-18/h4-14H,15H2,1-3H3,(H,29,31)
• Isomeric SMILES: CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)OC4=CC=C(C=C4)NC(=O)C
• Alternate CAS: 68483-33-0
• PubChem CID: 50204
• MeSH Entry Terms: 1-(4-chlorobenzoyl)-2-methyl-5-methoxyindole-3-(4-acetamido)phenyl acetate;apyramide

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: Indole-3-acetic acid derivatives Indolecarboxylic acids and derivatives 3-alkylindoles Phenol esters 4-halobenzoic acids and derivatives Acetanilides N-acetylarylamines Phenoxy compounds Anisoles Benzoyl derivatives Alkyl aryl ethers Chlorobenzenes Substituted pyrroles Aryl chlorides Acetamides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Organopnictogen compounds Hydrocarbon derivatives Organic oxides Organochlorides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoylindole - Indole-3-acetic acid derivative - Indolecarboxylic acid derivative - Indolyl carboxylic acid derivative - Acetanilide - Phenol ester - 4-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - 3-alkylindole - Indole - N-acetylarylamine - Benzoic acid or derivatives - Anilide - Phenoxy compound - Anisole - Benzoyl - N-arylamide - Alkyl aryl ether - Chlorobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Substituted pyrrole - Benzenoid - Aryl chloride - Pyrrole - Heteroaromatic compound - Acetamide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid derivative - Azacycle - Ether - Monocarboxylic acid or derivatives - Organochloride - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organohalogen 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: 490.900 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 490.13 Da
• Monoisotopic Mass: 490.13 Da
• Topological Polar Surface Area: 86.600 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 763.000
• 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