151409-79-9

Basic information

• Product Name: 1-[(4-METHYLPHENYL)METHYL]-1H-INDOLE-3-CARBALDEHYDE
• Synonyms: ASISCHEM R43609;CHEMBRDG-BB 6438106;1-[(4-METHYLPHENYL)METHYL]-1H-INDOLE-3-CARBALDEHYDE;1-(4-METHYLBENZYL)-1H-INDOLE-3-CARBALDEHYDE;1-[(4-METHYLPHENYL)METHYL]-1H-INDOLE-3-CARBOXALDEHYDE;1H-INDOLE-3-CARBOXALDEHYDE, 1-[(4-METHYLPHENYL)METHYL]-;1-(4-methylbenzyl)-1H-indole-3-carbaldehyde(SALTDATA: FREE)
• CAS NO: 151409-79-9
• Molecular Formula: C₁₇H₁₅NO
• Molecular Weight: 249.31
• Mol File: 151409-79-9.mol
• Article Data: 19

Chemical Properties

• Boiling Point: 450.9°C at 760 mmHg
• Flash Point: 226.5°C
• Appearance: /
• Density: 1.09g/cm³
• Vapor Pressure: 2.53E-08mmHg at 25°C
• Refractive Index: 1.598
• CAS DataBase Reference: 1-[(4-METHYLPHENYL)METHYL]-1H-INDOLE-3-CARBALDEHYDE(CAS DataBase Reference)
• NIST Chemistry Reference: 1-[(4-METHYLPHENYL)METHYL]-1H-INDOLE-3-CARBALDEHYDE(151409-79-9)
• EPA Substance Registry System: 1-[(4-METHYLPHENYL)METHYL]-1H-INDOLE-3-CARBALDEHYDE(151409-79-9)

Safety Data

• Hazardous Substances Data: 151409-79-9(Hazardous Substances Data)

Usage

Explanation

The molecular formula represents the number of atoms of each element present in a molecule. In this case, the compound has 17 carbon (C) atoms, 15 hydrogen (H) atoms, 1 nitrogen (N) atom, and 1 oxygen (O) atom.

Explanation

This structure describes the arrangement of atoms and the type of chemical bonds between them. It is an aldehyde derivative of indole, which is a heterocyclic aromatic organic compound.

Explanation

The compound contains an aldehyde group (-CHO), an indole ring, and a methylphenyl group (-C6H4-CH3) attached to the indole.

Explanation

The indole ring in the molecule is aromatic, meaning it has a planar structure with delocalized π-electrons, which contributes to its stability and unique chemical properties.

Explanation

The compound is used as a starting material or intermediate in the synthesis of other organic compounds, particularly in the pharmaceutical and chemical industries.

Explanation

Due to its unique chemical structure and properties, the compound has potential applications in the field of organic chemistry and drug discovery. It can also be used in various other industries, making it a versatile and important chemical compound.

Explanation

The solubility of the compound in different solvents is not mentioned in the material provided. However, it is generally expected to be soluble in organic solvents like ethanol, methanol, or acetone, and less soluble in water.

Explanation

The stability of the compound under various conditions (e.g., temperature, pH, light exposure) is not mentioned in the material provided. However, as an aromatic compound, it is generally expected to be stable under normal conditions.

Explanation

The reactivity of the compound with other chemicals or functional groups is not mentioned in the material provided. However, the presence of the aldehyde group suggests that it may be reactive with reducing agents, oxidizing agents, and nucleophiles.

Chemical Structure

1-[(4-METHYLPHENYL)METHYL]-1H-INDOLE-3-CARBALDEHYDE

Functional Groups

Aldehyde, Indole, and Methylphenyl

Aromaticity

Hetrocyclic aromatic compound

Pharmaceutical and Chemical Industries

Synthesis of various organic compounds and building block in drug production

Applications

Organic chemistry, drug discovery, and potential uses in different industries

Solubility

Not specified in the material provided

Stability

Not specified in the material provided

Reactivity

Not specified in the material provided

InChI:InChI=1/C17H15NO/c1-13-6-8-14(9-7-13)10-18-11-15(12-19)16-4-2-3-5-17(16)18/h2-9,11-12H,10H2,1H3

Upstream product

• 487-89-8 Indole-3-carboxaldehyde 
• 104-81-4 4-Methylbenzyl bromide 
• 104-82-5 4-Methylbenzyl chloride 

Downstream Products

• 1207733-72-9 C₂₁H₂₀N₄O 
• 1207615-72-2 (Z)-5-((1-(4-methylbenzyl)-1H-indol-3-yl)methylene)imidazolidine-2,4-dione 
• 799824-69-4 C₂₃H₂₁N₃O₃ 
• 1399879-54-9 (E)-4,4'-(6-(2-((1-(4-methylbenzyl)-1H-indol-3-yl)methylene)hydrazinyl)-1,3,5-triazine-2,4-diyl)dimorpholine 
• 1376446-96-6 (E)-3-(1-(4-methylbenzyl)-1H-indol-3-yl)acrylic acid 
• 664317-83-3 1-[(4-methylphenyl)methyl]-1H-indole-3-methanol 
• 1054644-81-3 (3aS,4S,6R,6aR)-2,2-Dimethyl-6-(6-{2-[1-(4-methyl-benzyl)-1H-indol-3-yl]-ethylamino}-purin-9-yl)-tetrahydro-furo[3,4-d][1,3]dioxole-4-carboxylic acid cyclopropylamide 
• 151410-01-4 2-[1-(4-Methyl-benzyl)-1H-indol-3-yl]-ethylamine 

Relevant articles and documents

Synthesis, antimycobacterial and anticancer activity of novel indole-based thiosemicarbazones

Based on the structural elements of bioactive indole-based compounds, a series of novel 1-substituted indole-3-carboxaldehyde thiosemicarbazones were synthesized as potential antimycobacterial and anticancer agents. The derivatives were prepared via a two

Molecular dynamics guided development of indole based dual inhibitors of EGFR (T790M) and c-MET

Secondary acquired mutation in EGFR, i.e. EGFR T790M and amplification of c-MET form the two key components of resistant NSCLC. Thus, previously published pharmacophore models of EGFR T790M and c-MET were utilized to screen an in-house database. On the ba

Structure-based design of new poly (ADP-ribose) polymerase (PARP-1) inhibitors

Poly (ADP-ribose) polymerase (PARP-1) is a well-established nuclear protein with prominent role in signaling and DNA repair. Various clinical candidates have been identified with the role in PARP-1 inhibition. Based on the pharmacophoric features identified from previous studies and molecular docking interactions, thiazolidine-2,4-dione derivatives have been evaluated for their PARP inhibitory activity. From an in vitro assay, 5-((1-(4-isopropylbenzyl)-1H-indol-3-yl)methylene)thiazolidine-2,4-dione (16) was identified as a potent inhibitor having low micromolar inhibitory activity (IC50=0.74±0.25μM). Thus, a structure-based design approach utilized in the present study helped to identify thiazolidine-2,4-dione as a novel scaffold against PARP-1 for potential development of potent anticancer therapeutics.