ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate

C13H14FNO3 — CID 71033064

IUPACethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2cc(F)c(O)cc12
InChIInChI=1S/C13H14FNO3/c1-4-18-13(17)12-7(2)15(3)10-6-9(14)11(16)5-8(10)12/h5-6,16H,4H2,1-3H3
InChIKeySGVYIAVVQBMXIE-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.51
Rot. Bonds2

About ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate

ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate (PubChem CID 71033064) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate
PubChem CID71033064
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Nameethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate
SMILESCCOC(=O)c1c(C)n(C)c2cc(F)c(O)cc12
InChIInChI=1S/C13H14FNO3/c1-4-18-13(17)12-7(2)15(3)10-6-9(14)11(16)5-8(10)12/h5-6,16H,4H2,1-3H3
InChIKeySGVYIAVVQBMXIE-UHFFFAOYSA-N
XLogP2.51
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 143754515
ethyl 6-(4-bromophenyl)-5-hydroxy-1,2-dimethylindole-3-carboxylate
CID 7232147
ethyl 6-bromo-5-methoxy-1,2-dimethylindole-3-carboxylate
CID 748686
ethyl 6-ethyl-1,2-dimethyl-5,7-dihydropyrrolo[3,4-f]indole-3-carboxylate
CID 83984337
sodium 3-ethoxycarbonyl-5-methoxy-1,2-dimethylindole-6-sulfonate
CID 23704335
ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 141375125
ethyl 1,2-dimethyl-5-[(2R)-pentan-2-yl]oxyindole-3-carboxylate
CID 99990884
ethyl 1,2-dimethyl-5-(methylcarbamoyloxy)indole-3-carboxylate
CID 792346
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium
CID 3261306
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium
CID 6962473
2-(3-ethoxycarbonyl-1,2-dimethylindol-5-yl)oxyethyl-dimethylazanium
CID 4075047
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate (CID 71033064) is ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate is CCOC(=O)c1c(C)n(C)c2cc(F)c(O)cc12.
What is the InChIKey of ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate?
The InChIKey is SGVYIAVVQBMXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-4-18-13(17)12-7(2)15(3)10-6-9(14)11(16)5-8(10)12/h5-6,16H,4H2,1-3H3.
What are the key properties of ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate?
ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate has a molecular weight of 251.26 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-5-hydroxy-1,2-dimethylindole-3-carboxylate is sourced from PubChem (CID 71033064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).