4,6-Dimethoxyindole - ≥98%(GC) , CAS No.23659-87-2

CAS: 23659-87-2 Cat. No.: D124809 Molecular Weight: 177.2 EC Number: 625-662-3

GRADE & PURITY ≥98%(GC)

Synonyms

4,6-Dimethoxyindole, >=98.0% (GC) | DTXSID10356686 | SMR000225209 | 4,6-Dimethoxyindole | HMS2581G18 | D-4314 | MLS000699242 | 4 pound not6-Dimethoxyindole | FT-0630248 | AC-24591 | MFCD00128213 | AKOS004119332 | SB15265 | STK784027 | SCHEMBL5925752 | 1H-

Storage

Room temperature

Shipped In

Normal

Overview

Product Application:

Reactant for preparation of methoxy-substituted (benzyl)indolebutenoic acids and their HIV-1 integrase strand-transfer inhibition

Reactant for preparation of benzyl trimethoxyindoles as antimitotic agents

Reactant for preparation of antibacterial agents

Reactant for preparation of pyridocarbazoles and pyrrolocarbazole analogs as anti-tumor agents

Reactant for preparation of methoxy-substituted N1-benzenesulfonylindole analogs as human 5-HT6 serotonin receptor ligands

Specifications

Synonyms

4, 6-Dimethoxyindole, >=98.0% (GC) | DTXSID10356686 | SMR000225209 | 4, 6-Dimethoxyindole | HMS2581G18 | D-4314 | MLS000699242 | 4 pound not6-Dimethoxyindole | FT-0630248 | AC-24591 | MFCD00128213 | AKOS004119332 | SB15265 | STK784027 | SCHEMBL5925752 | 1H-

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 488191592
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191592
• Canonical Smiles: COC1=CC2=C(C=CN2)C(=C1)OC
• IUPAC Name: 4,6-dimethoxy-1H-indole
• InChIKey: NRQBTNARWALYSB-UHFFFAOYSA-N
• INCHI: 1S/C10H11NO2/c1-12-7-5-9-8(3-4-11-9)10(6-7)13-2/h3-6,11H,1-2H3
• Isomeric SMILES: COC1=CC2=C(C=CN2)C(=C1)OC
• WGK Germany: 3
• Molecular Weight: 177.2
• Reaxy-Rn: 1453271
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1453271&ln=

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: Anisoles Alkyl aryl ethers Pyrroles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Anisole - Alkyl aryl ether - Benzenoid - Heteroaromatic compound - Pyrrole - Azacycle - Ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - 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

Associated Targets(Human)

GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

Discover Target: GNAS

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

Luciferin 4-monooxygenase (66902 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 177.200 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 177.079 Da
• Monoisotopic Mass: 177.079 Da
• Topological Polar Surface Area: 34.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 174.000
• 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