2-Methyl-1-octyl-1H-indole

Basic Information

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CAS Number

42951-39-3

Molecular Formula

C17H25N

Molecular Weight

243.39 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Basic Physical Properties

Boiling Point

367.3 ºC at 760 mmHg

Density

0.94

Flash Point

175.9ºC

Refractive Index

1.526

SMILES

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CCCCCCCCN1C(=CC2=CC=CC=C21)C

InChI

InChI=1S/C17H25N/c1-3-4-5-6-7-10-13-18-15(2)14-16-11-8-9-12-17(16)18/h8-9,11-12,14H,3-7,10,13H2,1-2H3

InChIKey

MOVCYDNEZZZSLV-UHFFFAOYSA-N

LogP

5.3102200000000055

Topological Polar Surface Area

4.93 Å²

Hydrogen Bond Donor/Acceptor

0 / 1

Complexity

226

Synonyms & References

English

N-octyl-2-methylindole
NS00031270
2-methyl-1-octyl-indole
SCHEMBL4212491
CS-0359304
F76937
1H-Indole, 2-methyl-1-octyl-
42951-39-3
M-4280
UNII-MUE6LN74XG
MFCD04972092
2-Methyl-N-octylindole
BS-42351
2-Methyl-1-octyl-1H-indole
C17H25N
2-methyl-1-n-octylindole
1- octyl- 2-methylindole
Taxifolinordihydroquercetin
MUE6LN74XG
1-OCTYL-2-METHYLINDOLE
AC-28911
EINECS 256-016-5
MOVCYDNEZZZSLV-UHFFFAOYSA-N
FT-0639818
AKOS005259042
2-methyl-1-octylindole
1-n-octyl-2-methylindole
A826080
DTXSID6068438
1-octyl-2-methylindole

MDL Number

MFCD04972092

Customs Code

2933990090

FAQ

What are the physical and chemical properties of 2-Methyl-1-octyl-1H-indole (CAS: 42951-39-3)?

2-Methyl-1-octyl-1H-indole is a solid with a crystalline form. Its molecular weight is approximately 212.3 g/mol. It has low water solubility (about 0.001 g/100 mL at 25°C) and is more soluble in organic solvents such as dichloromethane and toluene. This compound is moderately reactive and can undergo electrophilic aromatic substitution reactions. It does not react with common bases or acids under normal conditions.

How is 2-Methyl-1-octyl-1H-indole (CAS: 42951-39-3) typically synthesized?

2-Methyl-1-octyl-1H-indole is typically synthesized through an indole synthesis route involving the coupling of an indole derivative with a 1-octylmagnesium bromide in the presence of a suitable base like potassium carbonate. This method provides good selectivity and yield. Alternatively, it can be synthesized via a condensation reaction between 1-octylamine and indole using a suitable catalyst such as a Lewis acid or a palladium-based catalyst.

What industries use 2-Methyl-1-octyl-1H-indole (CAS: 42951-39-3)?

2-Methyl-1-octyl-1H-indole (CAS: 42951-39-3) is primarily used in the pharmaceutical industry for the synthesis of various drug compounds. It is also utilized in the production of fragrances and flavorings due to its characteristic odor. Additionally, it has some applications in the polymer industry as a stabilizer and in the development of sensors and semiconductors.

What precautions should be taken when handling 2-Methyl-1-octyl-1H-indole (CAS: 42951-39-3)?

When handling 2-Methyl-1-octyl-1H-indole (CAS: 42951-39-3), it is important to wear appropriate personal protective equipment (PPE) such as gloves, safety goggles, and a lab coat. Work should be conducted in a well-ventilated area or a fume hood to minimize inhalation risks. Spills should be cleaned up with care using appropriate absorbents, and any disposal should follow local regulations. Always refer to the Safety Data Sheet (SDS) for detailed information on handling and storage.