ethyl 2-[6-[2-[1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]-1H-indol-3-yl]acetate

C26H23F6N3O4 — CID 87935475

IUPACethyl 2-[6-[2-[1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]-1H-indol-3-yl]acetate
SMILESCCOC(=O)Cc1c[nH]c2cc(OCCc3cc(-c4ccc(OC(F)(F)F)cc4)nn3CC(F)(F)F)ccc12
InChIInChI=1S/C26H23F6N3O4/c1-2-37-24(36)11-17-14-33-23-13-20(7-8-21(17)23)38-10-9-18-12-22(34-35(18)15-25(27,28)29)16-3-5-19(6-4-16)39-26(30,31)32/h3-8,12-14,33H,2,9-11,15H2,1H3
InChIKeyNKKKBDKQUXAIAZ-UHFFFAOYSA-N
MW555.48 g/mol
LogP6.22
Rot. Bonds10

About ethyl 2-[6-[2-[1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]-1H-indol-3-yl]acetate

ethyl 2-[6-[2-[1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]-1H-indol-3-yl]acetate (PubChem CID 87935475) has the molecular formula C26H23F6N3O4 and a molecular weight of 555.48 g/mol. Its IUPAC name is ethyl 2-[6-[2-[1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]-1H-indol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-[2-[1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]-1H-indol-3-yl]acetate
PubChem CID87935475
Molecular FormulaC26H23F6N3O4
Molecular Weight555.48 g/mol
Exact Mass555.16
IUPAC Nameethyl 2-[6-[2-[1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]-1H-indol-3-yl]acetate
SMILESCCOC(=O)Cc1c[nH]c2cc(OCCc3cc(-c4ccc(OC(F)(F)F)cc4)nn3CC(F)(F)F)ccc12
InChIInChI=1S/C26H23F6N3O4/c1-2-37-24(36)11-17-14-33-23-13-20(7-8-21(17)23)38-10-9-18-12-22(34-35(18)15-25(27,28)29)16-3-5-19(6-4-16)39-26(30,31)32/h3-8,12-14,33H,2,9-11,15H2,1H3
InChIKeyNKKKBDKQUXAIAZ-UHFFFAOYSA-N
XLogP6.22
TPSA78.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.48
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[2-[1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]-1H-indol-3-yl]acetate?
The IUPAC name of ethyl 2-[6-[2-[1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]-1H-indol-3-yl]acetate (CID 87935475) is ethyl 2-[6-[2-[1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]-1H-indol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[6-[2-[1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]-1H-indol-3-yl]acetate?
The canonical SMILES for ethyl 2-[6-[2-[1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]-1H-indol-3-yl]acetate is CCOC(=O)Cc1c[nH]c2cc(OCCc3cc(-c4ccc(OC(F)(F)F)cc4)nn3CC(F)(F)F)ccc12.
What is the InChIKey of ethyl 2-[6-[2-[1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]-1H-indol-3-yl]acetate?
The InChIKey is NKKKBDKQUXAIAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F6N3O4/c1-2-37-24(36)11-17-14-33-23-13-20(7-8-21(17)23)38-10-9-18-12-22(34-35(18)15-25(27,28)29)16-3-5-19(6-4-16)39-26(30,31)32/h3-8,12-14,33H,2,9-11,15H2,1H3.
What are the key properties of ethyl 2-[6-[2-[1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]-1H-indol-3-yl]acetate?
ethyl 2-[6-[2-[1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]-1H-indol-3-yl]acetate has a molecular weight of 555.48 g/mol, XLogP of 6.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-[2-[1-(2,2,2-trifluoroethyl)-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]-1H-indol-3-yl]acetate is sourced from PubChem (CID 87935475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).