ethyl 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoate

C27H25F3N2O2 — CID 68522661

IUPACethyl 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C27H25F3N2O2/c1-2-34-26(33)15-10-20-9-13-24-23(16-20)21(11-8-19-6-4-3-5-7-19)18-32(24)25-14-12-22(17-31-25)27(28,29)30/h3-7,9,12-14,16-18H,2,8,10-11,15H2,1H3
InChIKeyFZYKGAHSRYODGN-UHFFFAOYSA-N
MW466.50 g/mol
LogP6.33
Rot. Bonds8

About ethyl 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoate

ethyl 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoate (PubChem CID 68522661) has the molecular formula C27H25F3N2O2 and a molecular weight of 466.50 g/mol. Its IUPAC name is ethyl 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoate
PubChem CID68522661
Molecular FormulaC27H25F3N2O2
Molecular Weight466.50 g/mol
Exact Mass466.19
IUPAC Nameethyl 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoate
SMILESCCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C27H25F3N2O2/c1-2-34-26(33)15-10-20-9-13-24-23(16-20)21(11-8-19-6-4-3-5-7-19)18-32(24)25-14-12-22(17-31-25)27(28,29)30/h3-7,9,12-14,16-18H,2,8,10-11,15H2,1H3
InChIKeyFZYKGAHSRYODGN-UHFFFAOYSA-N
XLogP6.33
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoate?
The IUPAC name of ethyl 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoate (CID 68522661) is ethyl 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoate.
What is the SMILES notation for ethyl 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoate?
The canonical SMILES for ethyl 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoate is CCOC(=O)CCc1ccc2c(c1)c(CCc1ccccc1)cn2-c1ccc(C(F)(F)F)cn1.
What is the InChIKey of ethyl 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoate?
The InChIKey is FZYKGAHSRYODGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N2O2/c1-2-34-26(33)15-10-20-9-13-24-23(16-20)21(11-8-19-6-4-3-5-7-19)18-32(24)25-14-12-22(17-31-25)27(28,29)30/h3-7,9,12-14,16-18H,2,8,10-11,15H2,1H3.
What are the key properties of ethyl 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoate?
ethyl 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoate has a molecular weight of 466.50 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(2-phenylethyl)-1-[5-(trifluoromethyl)-2-pyridinyl]indol-5-yl]propanoate is sourced from PubChem (CID 68522661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).