ethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate

C12H11F2NO2 — CID 93478393

IUPACethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate
SMILESCCOC(=O)C1=c2c(F)c(F)ccc2=N[C@H]1C
InChIInChI=1S/C12H11F2NO2/c1-3-17-12(16)9-6(2)15-8-5-4-7(13)11(14)10(8)9/h4-6H,3H2,1-2H3/t6-/m0/s1
InChIKeyOVZCDMBHWBRHAJ-LURJTMIESA-N
MW239.22 g/mol
LogP0.70
Rot. Bonds2

About ethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate

ethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate (PubChem CID 93478393) has the molecular formula C12H11F2NO2 and a molecular weight of 239.22 g/mol. Its IUPAC name is ethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate
PubChem CID93478393
Molecular FormulaC12H11F2NO2
Molecular Weight239.22 g/mol
Exact Mass239.08
IUPAC Nameethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate
SMILESCCOC(=O)C1=c2c(F)c(F)ccc2=N[C@H]1C
InChIInChI=1S/C12H11F2NO2/c1-3-17-12(16)9-6(2)15-8-5-4-7(13)11(14)10(8)9/h4-6H,3H2,1-2H3/t6-/m0/s1
InChIKeyOVZCDMBHWBRHAJ-LURJTMIESA-N
XLogP0.70
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-4-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478386
ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478387
ethyl (2R)-6-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478388
ethyl (2S)-6-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478389
ethyl (2R)-5-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478390
ethyl (2S)-5-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478391
ethyl (2R)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate
CID 93478392
methyl 5-bromo-4,6-difluoro-2H-indole-3-carboxylate
CID 129601498
tert-butyl 2H-indole-3-carboxylate
CID 141032584
ethyl 7-ethenyl-2H-indole-3-carboxylate
CID 169920775
Methyl 2,2-dimethylindole-3-carboxylate
CID 175399889
ethyl 2H-indole-3-carboxylate
CID 95180340

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate?
The IUPAC name of ethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate (CID 93478393) is ethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate.
What is the SMILES notation for ethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate?
The canonical SMILES for ethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate is CCOC(=O)C1=c2c(F)c(F)ccc2=N[C@H]1C.
What is the InChIKey of ethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate?
The InChIKey is OVZCDMBHWBRHAJ-LURJTMIESA-N. The full InChI is InChI=1S/C12H11F2NO2/c1-3-17-12(16)9-6(2)15-8-5-4-7(13)11(14)10(8)9/h4-6H,3H2,1-2H3/t6-/m0/s1.
What are the key properties of ethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate?
ethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate has a molecular weight of 239.22 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate is sourced from PubChem (CID 93478393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).