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

C36H30F6N2O4S — CID 57044106

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

methyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]indol-3-yl]acetate (PubChem CID 57044106) has the molecular formula C36H30F6N2O4S and a molecular weight of 700.70 g/mol. Its IUPAC name is methyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]indol-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]indol-3-yl]acetate
• PubChem CID: 57044106
• Molecular Formula: C36H30F6N2O4S
• Molecular Weight: 700.70 g/mol
• Exact Mass: 700.18
• IUPAC Name: methyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]indol-3-yl]acetate
• SMILES: COC(=O)Cc1cn(Cc2c(-c3nc(C(C)(C)C)cs3)oc3ccccc23)c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12
• InChI: InChI=1S/C36H30F6N2O4S/c1-34(2,3)30-19-49-33(43-30)32-27(25-7-5-6-8-29(25)48-32)17-44-16-21(13-31(45)46-4)26-15-24(9-10-28(26)44)47-18-20-11-22(35(37,38)39)14-23(12-20)36(40,41)42/h5-12,14-16,19H,13,17-18H2,1-4H3
• InChIKey: FYCGJFJYRFBYCM-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 66.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.70
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]indol-3-yl]acetate?

The IUPAC name of methyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]indol-3-yl]acetate (CID 57044106) is methyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]indol-3-yl]acetate.

What is the SMILES notation for methyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]indol-3-yl]acetate?

The canonical SMILES for methyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]indol-3-yl]acetate is COC(=O)Cc1cn(Cc2c(-c3nc(C(C)(C)C)cs3)oc3ccccc23)c2ccc(OCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc12.

What is the InChIKey of methyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]indol-3-yl]acetate?

The InChIKey is FYCGJFJYRFBYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F6N2O4S/c1-34(2,3)30-19-49-33(43-30)32-27(25-7-5-6-8-29(25)48-32)17-44-16-21(13-31(45)46-4)26-15-24(9-10-28(26)44)47-18-20-11-22(35(37,38)39)14-23(12-20)36(40,41)42/h5-12,14-16,19H,13,17-18H2,1-4H3.

What are the key properties of methyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]indol-3-yl]acetate?

methyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]indol-3-yl]acetate has a molecular weight of 700.70 g/mol, XLogP of 10.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-[[2-(4-tert-butyl-1,3-thiazol-2-yl)-1-benzofuran-3-yl]methyl]indol-3-yl]acetate is sourced from PubChem (CID 57044106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).