ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate

C25H26F3NO4 — CID 146661135

IUPACethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
SMILESCCOC(=O)CCc1cc2cc(OCc3ccc(C4CCOC4)c(C(F)(F)F)c3)ccc2[nH]1
InChIInChI=1S/C25H26F3NO4/c1-2-32-24(30)8-4-19-12-18-13-20(5-7-23(18)29-19)33-14-16-3-6-21(17-9-10-31-15-17)22(11-16)25(26,27)28/h3,5-7,11-13,17,29H,2,4,8-10,14-15H2,1H3
InChIKeyWBTPTJROUBRVFD-UHFFFAOYSA-N
MW461.48 g/mol
LogP5.77
Rot. Bonds8

About ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate

ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate (PubChem CID 146661135) has the molecular formula C25H26F3NO4 and a molecular weight of 461.48 g/mol. Its IUPAC name is ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
PubChem CID146661135
Molecular FormulaC25H26F3NO4
Molecular Weight461.48 g/mol
Exact Mass461.18
IUPAC Nameethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate
SMILESCCOC(=O)CCc1cc2cc(OCc3ccc(C4CCOC4)c(C(F)(F)F)c3)ccc2[nH]1
InChIInChI=1S/C25H26F3NO4/c1-2-32-24(30)8-4-19-12-18-13-20(5-7-23(18)29-19)33-14-16-3-6-21(17-9-10-31-15-17)22(11-16)25(26,27)28/h3,5-7,11-13,17,29H,2,4,8-10,14-15H2,1H3
InChIKeyWBTPTJROUBRVFD-UHFFFAOYSA-N
XLogP5.77
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
The IUPAC name of ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate (CID 146661135) is ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate.
What is the SMILES notation for ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
The canonical SMILES for ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate is CCOC(=O)CCc1cc2cc(OCc3ccc(C4CCOC4)c(C(F)(F)F)c3)ccc2[nH]1.
What is the InChIKey of ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
The InChIKey is WBTPTJROUBRVFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3NO4/c1-2-32-24(30)8-4-19-12-18-13-20(5-7-23(18)29-19)33-14-16-3-6-21(17-9-10-31-15-17)22(11-16)25(26,27)28/h3,5-7,11-13,17,29H,2,4,8-10,14-15H2,1H3.
What are the key properties of ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate?
ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate has a molecular weight of 461.48 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[[4-(oxolan-3-yl)-3-(trifluoromethyl)phenyl]methoxy]-1H-indol-2-yl]propanoate is sourced from PubChem (CID 146661135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).