ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate

C12H9FN2O2 — CID 71235439

IUPACethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(C#N)cc2c1F
InChIInChI=1S/C12H9FN2O2/c1-2-17-12(16)11-10(13)8-5-7(6-14)3-4-9(8)15-11/h3-5,15H,2H2,1H3
InChIKeySTCOAZAJHFQLHC-UHFFFAOYSA-N
MW232.21 g/mol
LogP2.36
Rot. Bonds2

About ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate

ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate (PubChem CID 71235439) has the molecular formula C12H9FN2O2 and a molecular weight of 232.21 g/mol. Its IUPAC name is ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate
PubChem CID71235439
Molecular FormulaC12H9FN2O2
Molecular Weight232.21 g/mol
Exact Mass232.06
IUPAC Nameethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(C#N)cc2c1F
InChIInChI=1S/C12H9FN2O2/c1-2-17-12(16)11-10(13)8-5-7(6-14)3-4-9(8)15-11/h3-5,15H,2H2,1H3
InChIKeySTCOAZAJHFQLHC-UHFFFAOYSA-N
XLogP2.36
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.21
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate (CID 71235439) is ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(C#N)cc2c1F.
What is the InChIKey of ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate?
The InChIKey is STCOAZAJHFQLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O2/c1-2-17-12(16)11-10(13)8-5-7(6-14)3-4-9(8)15-11/h3-5,15H,2H2,1H3.
What are the key properties of ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate?
ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate has a molecular weight of 232.21 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 71235439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).