ethyl 2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate

C28H22F6N2O6 — CID 86628818

IUPACethyl 2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H22F6N2O6/c1-3-39-24(37)14-22-25(26(38)40-4-2)20-13-19(41-23-12-5-16(15-35-23)27(29,30)31)10-11-21(20)36(22)17-6-8-18(9-7-17)42-28(32,33)34/h5-13,15H,3-4,14H2,1-2H3
InChIKeyTYWKXEZUYGRQHD-UHFFFAOYSA-N
MW596.48 g/mol
LogP7.02
Rot. Bonds9

About ethyl 2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate

ethyl 2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate (PubChem CID 86628818) has the molecular formula C28H22F6N2O6 and a molecular weight of 596.48 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate
PubChem CID86628818
Molecular FormulaC28H22F6N2O6
Molecular Weight596.48 g/mol
Exact Mass596.14
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H22F6N2O6/c1-3-39-24(37)14-22-25(26(38)40-4-2)20-13-19(41-23-12-5-16(15-35-23)27(29,30)31)10-11-21(20)36(22)17-6-8-18(9-7-17)42-28(32,33)34/h5-13,15H,3-4,14H2,1-2H3
InChIKeyTYWKXEZUYGRQHD-UHFFFAOYSA-N
XLogP7.02
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.48
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate (CID 86628818) is ethyl 2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate?
The InChIKey is TYWKXEZUYGRQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6N2O6/c1-3-39-24(37)14-22-25(26(38)40-4-2)20-13-19(41-23-12-5-16(15-35-23)27(29,30)31)10-11-21(20)36(22)17-6-8-18(9-7-17)42-28(32,33)34/h5-13,15H,3-4,14H2,1-2H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate has a molecular weight of 596.48 g/mol, XLogP of 7.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethoxy-2-oxoethyl)-1-[4-(trifluoromethoxy)phenyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate is sourced from PubChem (CID 86628818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).