5-ethyl-1,3-dimethyl-1H-indole-2-carboxylic acid
Basic information
- CAS
928707-70-4- Standard SMILES
CCc1ccc2c(c1)c(C)c(C(=O)O)n2C- InChIKey
HYTAYHVZIPWDQJ-UHFFFAOYSA-N- Molecular formula
- C13H15NO2
- Average molar mass
- 217.26 g/mol
- Monoisotopic mass
- 217.11027872
Names & identifiers
- Preferred name
- 5-ethyl-1,3-dimethyl-1H-indole-2-carboxylic acid
- IUPAC
- 5-ethyl-1,3-dimethylindole-2-carboxylic acid
- English name
- 5-ethyl-1,3-dimethyl-1H-indole-2-carboxylic acid
- Molecular formula
- C13H15NO2
- Molecular weight
- 217.26
Names & synonyms
5-ethyl-1,3-dimethyl-1H-indole-2-carboxylic acid928707-70-45-ethyl-1,3-dimethylindole-2-carboxylic acidMFCD094549013481AFDTXSID50586480ALBB-005113AKOS002291776LS-01932ST507813765-ethyl-1,3-dimethyl-indole-2-carboxylic acidH23745
Show more names
1H-Indole-2-carboxylic acid, 5-ethyl-1,3-dimethyl-
5-ethyl-1,3-dimethyl-1H-indole-2-carboxylicacid
Database identifiers
- CAS
928707-70-4- PubChem CID
- 16645904
- DTXSID
DTXSID50586480
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 42.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 279
Physicochemical properties
- Boiling point
- 411.3 · 411.3±40.0 °C(Predicted)
- Density
- 1.15 · 1.15±0.1 g/cm3(Predicted)
- pka
- 3.94 · 3.94±0.30(Predicted)
- HazardClass
- IRRITANT
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
- hazard_class
- IRRITANT
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Related reactions
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Compound notes
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