2-(1-Methyl-1H-indol-3-YL)-2-oxoacetic acid methyl ester
Basic information
- CAS
151490-40-3- Standard SMILES
COC(=O)C(=O)c1cn(C)c2ccccc12- InChIKey
SBHIWUQNUXJUMN-UHFFFAOYSA-N- Molecular formula
- C12H11NO3
- Average molar mass
- 217.22 g/mol
- Monoisotopic mass
- 217.07389321
Overview
See also: Methyl (1-methylindolyl-3)-glyoxylate (annotation moved to).
Names & identifiers
- Preferred name
- 2-(1-Methyl-1H-indol-3-YL)-2-oxoacetic acid methyl ester
- IUPAC
- methyl 2-(1-methylindol-3-yl)-2-oxoacetate
- English name
- 2-(1-Methyl-1H-indol-3-yl)-2-oxoacetic acid methyl ester
- Molecular formula
- C12H11NO3
- Molecular weight
- 217.22
Names & synonyms
151490-40-32-(1-METHYL-1H-INDOL-3-YL)-2-OXOACETIC ACID METHYL ESTERmethyl 2-(1-methyl-1H-indol-3-yl)-2-oxoacetatemethyl 2-(1-methylindol-3-yl)-2-oxoacetatemethyl (1-methyl-1H-indol-3-yl)(oxo)acetateMethyl (1-methylindolyl)-3-glyoxylateSCHEMBL990668DTXSID30403449SBHIWUQNUXJUMN-UHFFFAOYSA-NBGA49040DB-043098Methyl (1-methylindolyl)-3-glyoxylate, 97%
Show more names
Zearalenol Impurity 3METHYL (1-METHYLINDOLYL-3)-GLYOXYLATE, 9Methyl (1-methylindolyl)-3-glyoxylate 97%METHYL 2-(1-METHYL-1H-INDOLE-3-YL)-2-OXOACETATE2-(1-methyl-3-indolyl)-2-oxoacetic acid methyl ester1H-Indole-3-acetic acid, 1-methyl-a-oxo-, methyl ester1H-Indole-3-acetic acid, 1-methyl-α-oxo-, methyl ester
(1-methyl-1H-indol-3-yl)-oxo-acetic acid methyl ester2-(1-methylindole-3-yl)-2-oxoacetic acid, methyl ester
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 48.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 303
Physicochemical properties
- Melting point
- 96 · 96-100 °C(lit.)
- InChI
- 1S/C12H11NO3/c1-13-7-9(11(14)12(15)16-2)8-5-3-4-6-10(8)13/h3-7H,1-2H3
- InChIKey
- SBHIWUQNUXJUMN-UHFFFAOYSA-N
- SMILES
- COC(=O)C(=O)c1cn(C)c2ccccc12
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesReactant for synthesis of sotrastaurin analogs 1 Reactant for preparation of protein kinase C (PKC) inhibitors 2 Reactant for preparation of indolyl diols.
UsesReactant for synthesis of sotrastaurin analogsReactant for preparation of protein kinase C (PKC) inhibitorsReactant for preparation of indolyl diols
General DescriptionMethyl (1-methylindolyl)-3-glyoxylate can be prepared from 1-methylindole.
Related reactions
12 records
Compound notes
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