ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate

C13H9F3N2O2 — CID 15321207

IUPACethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]c2ccc(C#N)cc12
InChIInChI=1S/C13H9F3N2O2/c1-2-20-12(19)10-8-5-7(6-17)3-4-9(8)18-11(10)13(14,15)16/h3-5,18H,2H2,1H3
InChIKeyYFEJAVDOZHJXFN-UHFFFAOYSA-N
MW282.22 g/mol
LogP3.24
Rot. Bonds2

About ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate

ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate (PubChem CID 15321207) has the molecular formula C13H9F3N2O2 and a molecular weight of 282.22 g/mol. Its IUPAC name is ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate
PubChem CID15321207
Molecular FormulaC13H9F3N2O2
Molecular Weight282.22 g/mol
Exact Mass282.06
IUPAC Nameethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)[nH]c2ccc(C#N)cc12
InChIInChI=1S/C13H9F3N2O2/c1-2-20-12(19)10-8-5-7(6-17)3-4-9(8)18-11(10)13(14,15)16/h3-5,18H,2H2,1H3
InChIKeyYFEJAVDOZHJXFN-UHFFFAOYSA-N
XLogP3.24
TPSA65.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-cyano-3-fluoro-1H-indole-2-carboxylate
CID 71235439
ethyl 6-nitro-4-oxo-2-(trifluoromethyl)-1H-quinoline-3-carboxylate
CID 11782464
6-O-ethyl 3-O-methyl 2-(trifluoromethyl)-1H-indole-3,6-dicarboxylate
CID 141445399
ethyl 5-(4-cyanophenyl)-1H-indole-2-carboxylate
CID 68700480
ethyl 6-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759070
ethyl 4-cyano-2,6-dimethylbenzoate
CID 134614514
diethyl 3,6-dihydropyrrolo[3,2-e]indole-2,7-dicarboxylate
CID 12643444
ethyl 4-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134643457
ethyl 3-amino-5-cyano-1-benzothiophene-2-carboxylate
CID 10848005
ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759073
ethyl 4-acetyl-5-[(5-cyano-1H-indol-3-yl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
CID 22902257
ethyl 3-cyano-2-(hydroxymethyl)-6-(trifluoromethyl)benzoate
CID 134644098

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate (CID 15321207) is ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate is CCOC(=O)c1c(C(F)(F)F)[nH]c2ccc(C#N)cc12.
What is the InChIKey of ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate?
The InChIKey is YFEJAVDOZHJXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O2/c1-2-20-12(19)10-8-5-7(6-17)3-4-9(8)18-11(10)13(14,15)16/h3-5,18H,2H2,1H3.
What are the key properties of ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate?
ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate has a molecular weight of 282.22 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-(trifluoromethyl)-1H-indole-3-carboxylate is sourced from PubChem (CID 15321207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).