tert-butyl 2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetate

C27H27F3N2O3S — CID 69280492

IUPACtert-butyl 2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetate
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCOc1ccc2ccn(CC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C27H27F3N2O3S/c1-17-23(36-25(31-17)19-5-8-20(9-6-19)27(28,29)30)12-14-34-21-10-7-18-11-13-32(22(18)15-21)16-24(33)35-26(2,3)4/h5-11,13,15H,12,14,16H2,1-4H3
InChIKeyIOTOQXQTIMJPKG-UHFFFAOYSA-N
MW516.59 g/mol
LogP7.06
Rot. Bonds7

About tert-butyl 2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetate

tert-butyl 2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetate (PubChem CID 69280492) has the molecular formula C27H27F3N2O3S and a molecular weight of 516.59 g/mol. Its IUPAC name is tert-butyl 2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetate
PubChem CID69280492
Molecular FormulaC27H27F3N2O3S
Molecular Weight516.59 g/mol
Exact Mass516.17
IUPAC Nametert-butyl 2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetate
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCOc1ccc2ccn(CC(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C27H27F3N2O3S/c1-17-23(36-25(31-17)19-5-8-20(9-6-19)27(28,29)30)12-14-34-21-10-7-18-11-13-32(22(18)15-21)16-24(33)35-26(2,3)4/h5-11,13,15H,12,14,16H2,1-4H3
InChIKeyIOTOQXQTIMJPKG-UHFFFAOYSA-N
XLogP7.06
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetate (CID 69280492) is tert-butyl 2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetate is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CCOc1ccc2ccn(CC(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl 2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetate?
The InChIKey is IOTOQXQTIMJPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O3S/c1-17-23(36-25(31-17)19-5-8-20(9-6-19)27(28,29)30)12-14-34-21-10-7-18-11-13-32(22(18)15-21)16-24(33)35-26(2,3)4/h5-11,13,15H,12,14,16H2,1-4H3.
What are the key properties of tert-butyl 2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetate?
tert-butyl 2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetate has a molecular weight of 516.59 g/mol, XLogP of 7.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[2-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]ethoxy]indol-1-yl]acetate is sourced from PubChem (CID 69280492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).