[7-[(2R)-butan-2-yl]-4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate

C23H20F5NO5 — CID 69488256

About [7-[(2R)-butan-2-yl]-4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate

[7-[(2R)-butan-2-yl]-4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate (PubChem CID 69488256) has the molecular formula C23H20F5NO5 and a molecular weight of 485.41 g/mol. Its IUPAC name is [7-[(2R)-butan-2-yl]-4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate.

Molecular Properties

• Compound Name: [7-[(2R)-butan-2-yl]-4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate
• PubChem CID: 69488256
• Molecular Formula: C23H20F5NO5
• Molecular Weight: 485.41 g/mol
• Exact Mass: 485.13
• IUPAC Name: [7-[(2R)-butan-2-yl]-4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate
• SMILES: CC[C@@H](C)c1c(F)c(O)c(F)c2c(OC(C)=O)c(C)n(C(=O)c3ccc(OC(F)(F)F)cc3)c12
• InChI: InChI=1S/C23H20F5NO5/c1-5-10(2)15-17(24)20(31)18(25)16-19(15)29(11(3)21(16)33-12(4)30)22(32)13-6-8-14(9-7-13)34-23(26,27)28/h6-10,31H,5H2,1-4H3/t10-/m1/s1
• InChIKey: WFMKXFJFKMDNQP-SNVBAGLBSA-N
• XLogP: 5.96
• TPSA: 77.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.41
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [7-[(2R)-butan-2-yl]-4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate?

The IUPAC name of [7-[(2R)-butan-2-yl]-4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate (CID 69488256) is [7-[(2R)-butan-2-yl]-4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate.

What is the SMILES notation for [7-[(2R)-butan-2-yl]-4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate?

The canonical SMILES for [7-[(2R)-butan-2-yl]-4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate is CC[C@@H](C)c1c(F)c(O)c(F)c2c(OC(C)=O)c(C)n(C(=O)c3ccc(OC(F)(F)F)cc3)c12.

What is the InChIKey of [7-[(2R)-butan-2-yl]-4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate?

The InChIKey is WFMKXFJFKMDNQP-SNVBAGLBSA-N. The full InChI is InChI=1S/C23H20F5NO5/c1-5-10(2)15-17(24)20(31)18(25)16-19(15)29(11(3)21(16)33-12(4)30)22(32)13-6-8-14(9-7-13)34-23(26,27)28/h6-10,31H,5H2,1-4H3/t10-/m1/s1.

What are the key properties of [7-[(2R)-butan-2-yl]-4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate?

[7-[(2R)-butan-2-yl]-4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate has a molecular weight of 485.41 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[(2R)-butan-2-yl]-4,6-difluoro-5-hydroxy-2-methyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate is sourced from PubChem (CID 69488256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).