ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfonyl-2-[5-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]-6,6-dimethylheptan-2-yl]phenoxy]acetate

C41H46F2N4O9S — CID 171077290

IUPACethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfonyl-2-[5-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]-6,6-dimethylheptan-2-yl]phenoxy]acetate
SMILES[2H]C([2H])([2H])n1nc(C(C)(CCCC(C)(C)CS(=O)(=O)CC(=O)OCC)c2cccc(OCC(=O)OCC)c2)nc1-c1cc(Oc2c(F)cc3[nH]ccc3c2C=O)ccc1F
InChIInChI=1S/C41H46F2N4O9S/c1-7-53-35(49)23-55-27-12-9-11-26(19-27)41(5,17-10-16-40(3,4)25-57(51,52)24-36(50)54-8-2)39-45-38(47(6)46-39)30-20-28(13-14-32(30)42)56-37-31(22-48)29-15-18-44-34(29)21-33(37)43/h9,11-15,18-22,44H,7-8,10,16-17,23-25H2,1-6H3/i6D3
InChIKeyGEXQNZBHKDVKJI-UNLAWSRZSA-N
MW811.92 g/mol
LogP7.27
Rot. Bonds20

About ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfonyl-2-[5-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]-6,6-dimethylheptan-2-yl]phenoxy]acetate

ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfonyl-2-[5-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]-6,6-dimethylheptan-2-yl]phenoxy]acetate (PubChem CID 171077290) has the molecular formula C41H46F2N4O9S and a molecular weight of 811.92 g/mol. Its IUPAC name is ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfonyl-2-[5-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]-6,6-dimethylheptan-2-yl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfonyl-2-[5-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]-6,6-dimethylheptan-2-yl]phenoxy]acetate
PubChem CID171077290
Molecular FormulaC41H46F2N4O9S
Molecular Weight811.92 g/mol
Exact Mass811.31
IUPAC Nameethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfonyl-2-[5-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]-6,6-dimethylheptan-2-yl]phenoxy]acetate
SMILES[2H]C([2H])([2H])n1nc(C(C)(CCCC(C)(C)CS(=O)(=O)CC(=O)OCC)c2cccc(OCC(=O)OCC)c2)nc1-c1cc(Oc2c(F)cc3[nH]ccc3c2C=O)ccc1F
InChIInChI=1S/C41H46F2N4O9S/c1-7-53-35(49)23-55-27-12-9-11-26(19-27)41(5,17-10-16-40(3,4)25-57(51,52)24-36(50)54-8-2)39-45-38(47(6)46-39)30-20-28(13-14-32(30)42)56-37-31(22-48)29-15-18-44-34(29)21-33(37)43/h9,11-15,18-22,44H,7-8,10,16-17,23-25H2,1-6H3/i6D3
InChIKeyGEXQNZBHKDVKJI-UNLAWSRZSA-N
XLogP7.27
TPSA168.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.92
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfonyl-2-[5-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]-6,6-dimethylheptan-2-yl]phenoxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfonyl-2-[5-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]-6,6-dimethylheptan-2-yl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfonyl-2-[5-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]-6,6-dimethylheptan-2-yl]phenoxy]acetate (CID 171077290) is ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfonyl-2-[5-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]-6,6-dimethylheptan-2-yl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfonyl-2-[5-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]-6,6-dimethylheptan-2-yl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfonyl-2-[5-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]-6,6-dimethylheptan-2-yl]phenoxy]acetate is [2H]C([2H])([2H])n1nc(C(C)(CCCC(C)(C)CS(=O)(=O)CC(=O)OCC)c2cccc(OCC(=O)OCC)c2)nc1-c1cc(Oc2c(F)cc3[nH]ccc3c2C=O)ccc1F.
What is the InChIKey of ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfonyl-2-[5-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]-6,6-dimethylheptan-2-yl]phenoxy]acetate?
The InChIKey is GEXQNZBHKDVKJI-UNLAWSRZSA-N. The full InChI is InChI=1S/C41H46F2N4O9S/c1-7-53-35(49)23-55-27-12-9-11-26(19-27)41(5,17-10-16-40(3,4)25-57(51,52)24-36(50)54-8-2)39-45-38(47(6)46-39)30-20-28(13-14-32(30)42)56-37-31(22-48)29-15-18-44-34(29)21-33(37)43/h9,11-15,18-22,44H,7-8,10,16-17,23-25H2,1-6H3/i6D3.
What are the key properties of ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfonyl-2-[5-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]-6,6-dimethylheptan-2-yl]phenoxy]acetate?
ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfonyl-2-[5-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]-6,6-dimethylheptan-2-yl]phenoxy]acetate has a molecular weight of 811.92 g/mol, XLogP of 7.27, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[7-(2-ethoxy-2-oxoethyl)sulfonyl-2-[5-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]-6,6-dimethylheptan-2-yl]phenoxy]acetate is sourced from PubChem (CID 171077290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).