ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate

C12H12FNO2 — CID 93478387

IUPACethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate
SMILESCCOC(=O)C1=c2c(F)cccc2=N[C@H]1C
InChIInChI=1S/C12H12FNO2/c1-3-16-12(15)10-7(2)14-9-6-4-5-8(13)11(9)10/h4-7H,3H2,1-2H3/t7-/m0/s1
InChIKeyLSJXNYWBEZQZMA-ZETCQYMHSA-N
MW221.23 g/mol
LogP0.56
Rot. Bonds2

About ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate

ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate (PubChem CID 93478387) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate
PubChem CID93478387
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Nameethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate
SMILESCCOC(=O)C1=c2c(F)cccc2=N[C@H]1C
InChIInChI=1S/C12H12FNO2/c1-3-16-12(15)10-7(2)14-9-6-4-5-8(13)11(9)10/h4-7H,3H2,1-2H3/t7-/m0/s1
InChIKeyLSJXNYWBEZQZMA-ZETCQYMHSA-N
XLogP0.56
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 6-fluoro-2H-indole-5-carboxylate
CID 150743225
ethyl (4E,6E,8E)-8-fluoro-7-methyl-9aH-cycloocta[b]pyrrole-3-carboxylate
CID 156488754
ethyl (2R)-4-fluoro-2-methyl-2H-indole-3-carboxylate
CID 93478386
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
ethyl (2S)-4,5-difluoro-2-methyl-2H-indole-3-carboxylate
CID 93478393
(5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate
CID 71138787
2H-indol-3-ylmethyl acetate
CID 97049493
tert-butyl 2H-indole-3-carboxylate
CID 141032584

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate?
The IUPAC name of ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate (CID 93478387) is ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate.
What is the SMILES notation for ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate?
The canonical SMILES for ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate is CCOC(=O)C1=c2c(F)cccc2=N[C@H]1C.
What is the InChIKey of ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate?
The InChIKey is LSJXNYWBEZQZMA-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H12FNO2/c1-3-16-12(15)10-7(2)14-9-6-4-5-8(13)11(9)10/h4-7H,3H2,1-2H3/t7-/m0/s1.
What are the key properties of ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate?
ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate has a molecular weight of 221.23 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-fluoro-2-methyl-2H-indole-3-carboxylate is sourced from PubChem (CID 93478387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).