3-(Isothiocyanatomethyl)-1-methoxy-1H-indole

Base Information

• Chemical Name: 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole
• CAS No.: 126769-93-5
• Molecular Formula: C11H10N2OS
• UNII: BT3Q2384JX
• DSSTox Substance ID: DTXSID80557426
• Metabolomics Workbench ID: 48210
• Nikkaji Number: J282.836G
• Wikidata: Q82439312
• Mol file: 126769-93-5.mol

Synonyms:3-(Isothiocyanatomethyl)-1-methoxy-1H-indole;126769-93-5;3-(ISOTHIOCYANATOMETHYL)-1-METHOXYINDOLE;(1-Methoxyindol-3-yl)methyl isothiocyanate;1H-Indole, 3-(isothiocyanatomethyl)-1-methoxy-;BT3Q2384JX;SCHEMBL1074789;DTXSID80557426;CHEBI:136932;N-methoxy-3-indolylmethyl isothiocyanate;1-methoxyindol-3-ylmethyl isothiocyanate;3-(Isothiocyanatomethyl)-1-methoxy-indole

Chemical Property of 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole

Chemical Property:

• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 218.05138412
• Heavy Atom Count: 15
• Complexity: 265

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CON1C=C(C2=CC=CC=C21)CN=C=S

Technology Process of 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole

There total 1 articles about 3-(Isothiocyanatomethyl)-1-methoxy-1H-indole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

neoglucobrassicin → N-methoxyindole-3-methanol (110139-35-0) + 1-methoxyindolyl-3-methyl isothiocyanate (126769-93-5) + 3,3’-bis(1-methoxyindolyl)methane (133360-54-0) + (1-methoxy-1H-indol-3-yl)acetonitrile (30536-48-2)

Guidance literature:

With myrosinase; In water; for 40h; Mechanism; low water system;

DOI:10.1016/0031-9422(90)80015-9

Reference yield:

methylthiol (74-93-1) + 1-methoxyindolyl-3-methyl isothiocyanate (126769-93-5) → 1-methoxybrassinin (105748-60-5)

Guidance literature:

In hexane; for 1h;

Reference yield:

1-methoxyindolyl-3-methyl isothiocyanate (126769-93-5) → N-methoxyindole-3-methanol (110139-35-0)

Guidance literature:

With water; for 1h;

Downstream raw materials:

1-methoxybrassinin

N-methoxyindole-3-methanol