ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate

C18H14F3NO4 — CID 159808887

IUPACethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(Oc2ccc(OC(F)(F)F)cc2)[nH]c2ccccc12
InChIInChI=1S/C18H14F3NO4/c1-2-24-17(23)15-13-5-3-4-6-14(13)22-16(15)25-11-7-9-12(10-8-11)26-18(19,20)21/h3-10,22H,2H2,1H3
InChIKeyNKTLMHRLWCXCGI-UHFFFAOYSA-N
MW365.31 g/mol
LogP5.04
Rot. Bonds5

About ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate

ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate (PubChem CID 159808887) has the molecular formula C18H14F3NO4 and a molecular weight of 365.31 g/mol. Its IUPAC name is ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate
PubChem CID159808887
Molecular FormulaC18H14F3NO4
Molecular Weight365.31 g/mol
Exact Mass365.09
IUPAC Nameethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(Oc2ccc(OC(F)(F)F)cc2)[nH]c2ccccc12
InChIInChI=1S/C18H14F3NO4/c1-2-24-17(23)15-13-5-3-4-6-14(13)22-16(15)25-11-7-9-12(10-8-11)26-18(19,20)21/h3-10,22H,2H2,1H3
InChIKeyNKTLMHRLWCXCGI-UHFFFAOYSA-N
XLogP5.04
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.31
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-oxo-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1H-quinoline-3-carboxylate
CID 67607592
ethyl 4-oxo-2-[6-[4-(trifluoromethoxy)phenyl]-3-pyridinyl]-1H-quinoline-3-carboxylate
CID 67889905
ethyl 2-amino-1H-indole-3-carboxylate
CID 1476606
ethyl 7-chloro-4-oxo-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinoline-3-carboxylate
CID 67607696
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
ethyl 3-(4-methoxyphenoxy)-1H-indole-2-carboxylate
CID 86224566
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 2-methyl-4-phenyl-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 2135923
ethyl 2-methyl-6-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)pyridine-3-carboxylate
CID 76852879
ethyl 2-(4-methoxyphenyl)-4-oxo-1H-quinoline-3-carboxylate
CID 3022167
ethyl 2-phenyl-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrole-3-carboxylate
CID 170695775
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate?
The IUPAC name of ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate (CID 159808887) is ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate is CCOC(=O)c1c(Oc2ccc(OC(F)(F)F)cc2)[nH]c2ccccc12.
What is the InChIKey of ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate?
The InChIKey is NKTLMHRLWCXCGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3NO4/c1-2-24-17(23)15-13-5-3-4-6-14(13)22-16(15)25-11-7-9-12(10-8-11)26-18(19,20)21/h3-10,22H,2H2,1H3.
What are the key properties of ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate?
ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate has a molecular weight of 365.31 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(trifluoromethoxy)phenoxy]-1H-indole-3-carboxylate is sourced from PubChem (CID 159808887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).