ethyl 6-bromo-5-hydroxy-2-methyl-1H-indole-3-carboxylate
Basic information
- CAS
16052-67-8- Standard SMILES
CCOC(=O)c1c(C)[nH]c2cc(Br)c(O)cc12- InChIKey
IHGRXBMSSFFTJL-UHFFFAOYSA-N- Molecular formula
- C12H12BrNO3
- Average molar mass
- 298.13 g/mol
- Monoisotopic mass
- 297.00006
Overview
6-bromo-5-hydroxy-2-methyl-1H-indole-3-carboxylic acid ethyl ester is an indolyl carboxylic acid.
Names & identifiers
- Preferred name
- ethyl 6-bromo-5-hydroxy-2-methyl-1H-indole-3-carboxylate
- IUPAC
- ethyl 6-bromo-5-hydroxy-2-methyl-1H-indole-3-carboxylate
- English name
- 6-Bromo-5-hydroxy-2-methyl-1H-indole-3-arboxylic acid, ethyl ester
- Molecular formula
- C12H12BrNO3
- Molecular weight
- 298.13
Names & synonyms
16052-67-8ethyl 6-bromo-5-hydroxy-2-methyl-1H-indole-3-carboxylateDTXSID20351440RefChem:344521DTXCID503025066-Bromo-5-hydroxy-2-methyl-1H-indole-3-arboxylic acid, ethyl ester6-Bromo-5-hydroxy-2-methyl-1H-indole-3-carboxylic acid ethyl esterSMR000068905Oprea1_081513Oprea1_343666CBDivE_000175MLS000052948
Show more names
1H-Indole-3-carboxylic acid, 6-bromo-5-hydroxy-2-methyl-, ethyl ester
SCHEMBL2959678CHEMBL1450104CHEBI:108571HMS2354O15STK062390AKOS000507260DB-064363ST4047713
Database identifiers
- CAS
16052-67-8- PubChem CID
- 700285
- DTXSID
DTXSID20351440- ChEMBL
CHEMBL1450104- ChEBI
CHEBI:108571
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 62.3 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 3
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 299
Physicochemical properties
- Melting point
- 198 · 198-199 °C(Solv: ethyl acetate (141-78-6))
- Boiling point
- 421 · 421.0±40.0 °C(Predicted)
- Density
- 1.592 · 1.592±0.06 g/cm3(Predicted)
- pka
- 7 · 7+-.0.40(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: 6-bromo-5-hydroxy-2-methyl-1H-indole-3-carboxylic acid ethyl ester is an indolyl carboxylic acid.
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