Ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate - ≥98% , CAS No.131707-24-9

CAS: 131707-24-9 Cat. No.: E357946 Molecular Weight: 420.33 EC Number: 629-769-6

GRADE & PURITY ≥98%

Synonyms

STK024842 | AS-11470 | NIOSH/NL5998090 | DAFNNZWQTJQQAP-UHFFFAOYSA-N | DTXSID20157186 | SR-01000523199 | 6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylthiomethylindole | Ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate |

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

STK024842 | AS-11470 | NIOSH/NL5998090 | DAFNNZWQTJQQAP-UHFFFAOYSA-N | DTXSID20157186 | SR-01000523199 | 6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methyl-2-phenylthiomethylindole | Ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate |

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C)CSC3=CC=CC=C3
• IUPAC Name: ethyl 6-bromo-5-hydroxy-1-methyl-2-(phenylsulfanylmethyl)indole-3-carboxylate
• InChIKey: DAFNNZWQTJQQAP-UHFFFAOYSA-N
• INCHI: 1S/C19H18BrNO3S/c1-3-24-19(23)18-13-9-17(22)14(20)10-15(13)21(2)16(18)11-25-12-7-5-4-6-8-12/h4-10,22H,3,11H2,1-2H3
• Isomeric SMILES: CCOC(=O)C1=C(N(C2=CC(=C(C=C21)O)Br)C)CSC3=CC=CC=C3
• Molecular Weight: 420.33
• Reaxy-Rn: 6611838
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6611838&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: Hydroxyindoles N-alkylindoles Indoles Thiophenol ethers Pyrrole carboxylic acids and derivatives O-bromophenols 1-hydroxy-2-unsubstituted benzenoids Alkylarylthioethers Aryl bromides Benzene and substituted derivatives N-methylpyrroles Vinylogous amides Heteroaromatic compounds Carboxylic acid esters Sulfenyl compounds Azacyclic compounds Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Organobromides Organonitrogen compounds Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - N-alkylindole - Hydroxyindole - Indole - Aryl thioether - 2-bromophenol - Pyrrole-3-carboxylic acid or derivatives - Thiophenol ether - 1-hydroxy-2-unsubstituted benzenoid - Alkylarylthioether - Aryl bromide - Aryl halide - Monocyclic benzene moiety - N-methylpyrrole - Substituted pyrrole - Benzenoid - Pyrrole - Vinylogous amide - Heteroaromatic compound - Carboxylic acid ester - Thioether - Carboxylic acid derivative - Azacycle - Sulfenyl compound - Monocarboxylic acid or derivatives - Organic oxide - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an indole.
• 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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: light sensitive
• Molecular Weight: 420.300 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 419.019 Da
• Monoisotopic Mass: 419.019 Da
• Topological Polar Surface Area: 76.800 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 460.000
• 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