ethyl 1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxylate

C26H23F3N2O4 — CID 68965417

IUPACethyl 1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C26H23F3N2O4/c1-4-33-25(32)23-14-17-13-21(35-24-12-5-18(15-30-24)26(27,28)29)10-11-22(17)31(23)19-6-8-20(9-7-19)34-16(2)3/h5-16H,4H2,1-3H3
InChIKeyVSVNXENZDIOTAQ-UHFFFAOYSA-N
MW484.47 g/mol
LogP6.80
Rot. Bonds7

About ethyl 1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxylate

ethyl 1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxylate (PubChem CID 68965417) has the molecular formula C26H23F3N2O4 and a molecular weight of 484.47 g/mol. Its IUPAC name is ethyl 1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxylate
PubChem CID68965417
Molecular FormulaC26H23F3N2O4
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC Nameethyl 1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1-c1ccc(OC(C)C)cc1
InChIInChI=1S/C26H23F3N2O4/c1-4-33-25(32)23-14-17-13-21(35-24-12-5-18(15-30-24)26(27,28)29)10-11-22(17)31(23)19-6-8-20(9-7-19)34-16(2)3/h5-16H,4H2,1-3H3
InChIKeyVSVNXENZDIOTAQ-UHFFFAOYSA-N
XLogP6.80
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxylate?
The IUPAC name of ethyl 1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxylate (CID 68965417) is ethyl 1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxylate.
What is the SMILES notation for ethyl 1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxylate?
The canonical SMILES for ethyl 1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxylate is CCOC(=O)c1cc2cc(Oc3ccc(C(F)(F)F)cn3)ccc2n1-c1ccc(OC(C)C)cc1.
What is the InChIKey of ethyl 1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxylate?
The InChIKey is VSVNXENZDIOTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4/c1-4-33-25(32)23-14-17-13-21(35-24-12-5-18(15-30-24)26(27,28)29)10-11-22(17)31(23)19-6-8-20(9-7-19)34-16(2)3/h5-16H,4H2,1-3H3.
What are the key properties of ethyl 1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxylate?
ethyl 1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxylate has a molecular weight of 484.47 g/mol, XLogP of 6.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-2-carboxylate is sourced from PubChem (CID 68965417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).