tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate

C23H21F4NO5 — CID 91501750

About tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate

tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate (PubChem CID 91501750) has the molecular formula C23H21F4NO5 and a molecular weight of 467.42 g/mol. Its IUPAC name is tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate
• PubChem CID: 91501750
• Molecular Formula: C23H21F4NO5
• Molecular Weight: 467.42 g/mol
• Exact Mass: 467.14
• IUPAC Name: tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate
• SMILES: Cc1c(CC(=O)OC(C)(C)C)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C23H21F4NO5/c1-12-15(11-18(30)33-22(2,3)4)19-16(9-10-17(29)20(19)24)28(12)21(31)13-5-7-14(8-6-13)32-23(25,26)27/h5-10,29H,11H2,1-4H3
• InChIKey: VZAXLILFPRIPAK-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.42
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate?

The IUPAC name of tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate (CID 91501750) is tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate is Cc1c(CC(=O)OC(C)(C)C)c2c(F)c(O)ccc2n1C(=O)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate?

The InChIKey is VZAXLILFPRIPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F4NO5/c1-12-15(11-18(30)33-22(2,3)4)19-16(9-10-17(29)20(19)24)28(12)21(31)13-5-7-14(8-6-13)32-23(25,26)27/h5-10,29H,11H2,1-4H3.

What are the key properties of tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate?

tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate has a molecular weight of 467.42 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-fluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl]acetate is sourced from PubChem (CID 91501750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).