3-Acetylindole - ≥98%(HPLC) , CAS No.703-80-0

CAS: 703-80-0 Cat. No.: A151342 Molecular Weight: 159.19 Beilstein Registry Number: 122579 EC Number: 211-875-5

GRADE & PURITY ≥98%(HPLC)

Synonyms

DTXSID10220570 | 1-(1~{h}-Indol-3-Yl)ethanone | 5RN | NSC58084 | NSC-58084 | 8MQ | Acetyl-3-indole | 3-Acetyl-1H-indole | 5-21-08-00297 (Beilstein Handbook Reference) | Ethanone, 1-(1H-indol-3-yl)- | FT-0614887 | 3-acetyl indole | UNII-0HAT270V6U | Indol-

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Reactant for preparation of: . Indole derivatives as antitumor agents . Endothelin-1 antagonists . Oncrasin-1 derivatives as inhibitors of the C-terminal domain of RNA polymerase II with antitumor activities . Inhibitors of hepatitis C NS3/4A serine protease . Antibacterial agens against MDR Staphylococcus aureus strains . Antimalarial agents . Anti-bovine viral diarrhea virus (BVDV) agents . HIV-1 integrase inhibitors . Inhibitors of NF-κB transcription regulation related to TNF-α cytokine release

Specifications

Synonyms

DTXSID10220570 | 1-(1~{h}-Indol-3-Yl)ethanone | 5RN | NSC58084 | NSC-58084 | 8MQ | Acetyl-3-indole | 3-Acetyl-1H-indole | 5-21-08-00297 (Beilstein Handbook Reference) | Ethanone, 1-(1H-indol-3-yl)- | FT-0614887 | 3-acetyl indole | UNII-0HAT270V6U | Indol-

Specifications & Purity

≥98%(HPLC)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 488181743
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181743
• Canonical Smiles: CC(=O)C1=CNC2=CC=CC=C21
• IUPAC Name: 1-(1H-indol-3-yl)ethanone
• InChIKey: VUIMBZIZZFSQEE-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3
• Isomeric SMILES: CC(=O)C1=CNC2=CC=CC=C21
• WGK Germany: 3
• RTECS: OB4520000
• Molecular Weight: 159.19
• Beilstein: 122579
• Reaxy-Rn: 122579
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=122579&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: Aryl alkyl ketones Substituted pyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Aryl alkyl ketone - Aryl ketone - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Ketone - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen 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)

IDO1 Tchem Indoleamine 2,3-dioxygenase (6650 Activities)

Discover Target: IDO1

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

NR4A2 Tchem Nuclear receptor subfamily 4 group A member 2 (460 Activities)

Discover Target: NR4A2

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

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: Light & air sensitive
• Melt Point(°C): 190 °C
• Molecular Weight: 159.180 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 159.068 Da
• Monoisotopic Mass: 159.068 Da
• Topological Polar Surface Area: 32.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 190.000
• 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