ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate

C28H23ClF3NO5 — CID 66657600

IUPACethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C28H23ClF3NO5/c1-3-36-25(34)16-24-26(27(35)37-4-2)22-15-21(38-20-11-5-17(6-12-20)28(30,31)32)13-14-23(22)33(24)19-9-7-18(29)8-10-19/h5-15H,3-4,16H2,1-2H3
InChIKeyIAEUWAXKWZHNIX-UHFFFAOYSA-N
MW545.94 g/mol
LogP7.38
Rot. Bonds8

About ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate

ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate (PubChem CID 66657600) has the molecular formula C28H23ClF3NO5 and a molecular weight of 545.94 g/mol. Its IUPAC name is ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
PubChem CID66657600
Molecular FormulaC28H23ClF3NO5
Molecular Weight545.94 g/mol
Exact Mass545.12
IUPAC Nameethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate
SMILESCCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(Cl)cc1
InChIInChI=1S/C28H23ClF3NO5/c1-3-36-25(34)16-24-26(27(35)37-4-2)22-15-21(38-20-11-5-17(6-12-20)28(30,31)32)13-14-23(22)33(24)19-9-7-18(29)8-10-19/h5-15H,3-4,16H2,1-2H3
InChIKeyIAEUWAXKWZHNIX-UHFFFAOYSA-N
XLogP7.38
TPSA66.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.94
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
The IUPAC name of ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate (CID 66657600) is ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate is CCOC(=O)Cc1c(C(=O)OCC)c2cc(Oc3ccc(C(F)(F)F)cc3)ccc2n1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
The InChIKey is IAEUWAXKWZHNIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF3NO5/c1-3-36-25(34)16-24-26(27(35)37-4-2)22-15-21(38-20-11-5-17(6-12-20)28(30,31)32)13-14-23(22)33(24)19-9-7-18(29)8-10-19/h5-15H,3-4,16H2,1-2H3.
What are the key properties of ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate?
ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate has a molecular weight of 545.94 g/mol, XLogP of 7.38, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chlorophenyl)-2-(2-ethoxy-2-oxoethyl)-5-[4-(trifluoromethyl)phenoxy]indole-3-carboxylate is sourced from PubChem (CID 66657600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).