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

C30H29F3N2O6 — CID 66657631

IUPACethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-propan-2-yloxyphenyl)-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(C)C)cc1
InChIInChI=1S/C30H29F3N2O6/c1-5-38-27(36)16-25-28(29(37)39-6-2)23-15-22(41-26-14-7-19(17-34-26)30(31,32)33)12-13-24(23)35(25)20-8-10-21(11-9-20)40-18(3)4/h7-15,17-18H,5-6,16H2,1-4H3
InChIKeySOOOFELMSMIVRP-UHFFFAOYSA-N
MW570.56 g/mol
LogP6.91
Rot. Bonds10

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

ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate (PubChem CID 66657631) has the molecular formula C30H29F3N2O6 and a molecular weight of 570.56 g/mol. Its IUPAC name is ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate
PubChem CID66657631
Molecular FormulaC30H29F3N2O6
Molecular Weight570.56 g/mol
Exact Mass570.20
IUPAC Nameethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-propan-2-yloxyphenyl)-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(C)C)cc1
InChIInChI=1S/C30H29F3N2O6/c1-5-38-27(36)16-25-28(29(37)39-6-2)23-15-22(41-26-14-7-19(17-34-26)30(31,32)33)12-13-24(23)35(25)20-8-10-21(11-9-20)40-18(3)4/h7-15,17-18H,5-6,16H2,1-4H3
InChIKeySOOOFELMSMIVRP-UHFFFAOYSA-N
XLogP6.91
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.56
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate?
The IUPAC name of ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate (CID 66657631) is ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate?
The canonical SMILES for ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-propan-2-yloxyphenyl)-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(C)C)cc1.
What is the InChIKey of ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate?
The InChIKey is SOOOFELMSMIVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N2O6/c1-5-38-27(36)16-25-28(29(37)39-6-2)23-15-22(41-26-14-7-19(17-34-26)30(31,32)33)12-13-24(23)35(25)20-8-10-21(11-9-20)40-18(3)4/h7-15,17-18H,5-6,16H2,1-4H3.
What are the key properties of ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate?
ethyl 2-(2-ethoxy-2-oxoethyl)-1-(4-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate has a molecular weight of 570.56 g/mol, XLogP of 6.91, 10 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-propan-2-yloxyphenyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]indole-3-carboxylate is sourced from PubChem (CID 66657631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).