1-Methylindole-3-carboxaldehyde - ≥97% , CAS No.19012-03-4

CAS: 19012-03-4 Cat. No.: M113643 Molecular Weight: 159.18 EC Number: 242-750-3

GRADE & PURITY ≥97%

Synonyms

3-Formyl-1-methylindole | N-Methyl-3-formylindole | 4-(5-bromopyridin-2-ylamino)-4-oxobutanoic acid | BB 0255019 | 1-Methyl-3-formylindole | MLS000718559 | N-Methylindole-3-aldehyde | Q63409361 | FT-0630302 | STK280622 | 1H-Indole-3-carboxaldehyde, 1-meth

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

It's a heterocyclic indole aldehyde.
Used as a reactant for preparation of several reagents,such as indolyl alkenes, quinolinones, thiazolopyrimidinones,vinylindoles,nitroolefins,β-nitroalcohols,and so on.

Specifications

Synonyms

3-Formyl-1-methylindole | N-Methyl-3-formylindole | 4-(5-bromopyridin-2-ylamino)-4-oxobutanoic acid | BB 0255019 | 1-Methyl-3-formylindole | MLS000718559 | N-Methylindole-3-aldehyde | Q63409361 | FT-0630302 | STK280622 | 1H-Indole-3-carboxaldehyde, 1-meth

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488186454
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186454
• Canonical Smiles: CN1C=C(C2=CC=CC=C21)C=O
• IUPAC Name: 1-methylindole-3-carbaldehyde
• InChIKey: KXYBYRKRRGSZCX-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO/c1-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
• Isomeric SMILES: CN1C=C(C2=CC=CC=C21)C=O
• WGK Germany: 3
• Molecular Weight: 159.18
• Reaxy-Rn: 121302
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=121302&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Aryl-aldehydes N-methylpyrroles Benzenoids Vinylogous amides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Aryl-aldehyde - N-methylpyrrole - Substituted pyrrole - Benzenoid - Pyrrole - Heteroaromatic compound - Vinylogous amide - Azacycle - Aldehyde - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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)

IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)

Discover Target: IMPDH2

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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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Associated Targets(non-human)

Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Plasmodium falciparum (966862 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Sensitivity: Air sensitive
• Melt Point(°C): 68-72°C
• Molecular Weight: 159.180 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 159.068 Da
• Monoisotopic Mass: 159.068 Da
• Topological Polar Surface Area: 22.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 181.000
• 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

References

1. Xiaofei Gu, Xiuxuan Zhang, Zhe Liu, Yu Cheng, Fulong Ma, Yanpeng Dai, Tianzi Xue, Yu Zheng, Zhengjian Qi.  (2018)  A novel near-infrared “turn-on” fluorescent probe for selective detection of Fe3+ and its application in vitro imaging.  JOURNAL OF LUMINESCENCE,      [PMID:] [10.1016/j.jlumin.2018.12.014]