[4-fluoro-5-hydroxy-2-methyl-6-propyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate

C22H19F4NO5 — CID 69485223

IUPAC[4-fluoro-5-hydroxy-2-methyl-6-propyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate
SMILESCCCc1cc2c(c(F)c1O)c(OC(C)=O)c(C)n2C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H19F4NO5/c1-4-5-14-10-16-17(18(23)19(14)29)20(31-12(3)28)11(2)27(16)21(30)13-6-8-15(9-7-13)32-22(24,25)26/h6-10,29H,4-5H2,1-3H3
InChIKeyQOOYEJBFUDLTRY-UHFFFAOYSA-N
MW453.39 g/mol
LogP5.26
Rot. Bonds5

About [4-fluoro-5-hydroxy-2-methyl-6-propyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate

[4-fluoro-5-hydroxy-2-methyl-6-propyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate (PubChem CID 69485223) has the molecular formula C22H19F4NO5 and a molecular weight of 453.39 g/mol. Its IUPAC name is [4-fluoro-5-hydroxy-2-methyl-6-propyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate.

Molecular Properties

Compound Name[4-fluoro-5-hydroxy-2-methyl-6-propyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate
PubChem CID69485223
Molecular FormulaC22H19F4NO5
Molecular Weight453.39 g/mol
Exact Mass453.12
IUPAC Name[4-fluoro-5-hydroxy-2-methyl-6-propyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate
SMILESCCCc1cc2c(c(F)c1O)c(OC(C)=O)c(C)n2C(=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H19F4NO5/c1-4-5-14-10-16-17(18(23)19(14)29)20(31-12(3)28)11(2)27(16)21(30)13-6-8-15(9-7-13)32-22(24,25)26/h6-10,29H,4-5H2,1-3H3
InChIKeyQOOYEJBFUDLTRY-UHFFFAOYSA-N
XLogP5.26
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.39
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-fluoro-5-hydroxy-2-methyl-6-propyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate?
The IUPAC name of [4-fluoro-5-hydroxy-2-methyl-6-propyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate (CID 69485223) is [4-fluoro-5-hydroxy-2-methyl-6-propyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate.
What is the SMILES notation for [4-fluoro-5-hydroxy-2-methyl-6-propyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate?
The canonical SMILES for [4-fluoro-5-hydroxy-2-methyl-6-propyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate is CCCc1cc2c(c(F)c1O)c(OC(C)=O)c(C)n2C(=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-fluoro-5-hydroxy-2-methyl-6-propyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate?
The InChIKey is QOOYEJBFUDLTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4NO5/c1-4-5-14-10-16-17(18(23)19(14)29)20(31-12(3)28)11(2)27(16)21(30)13-6-8-15(9-7-13)32-22(24,25)26/h6-10,29H,4-5H2,1-3H3.
What are the key properties of [4-fluoro-5-hydroxy-2-methyl-6-propyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate?
[4-fluoro-5-hydroxy-2-methyl-6-propyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate has a molecular weight of 453.39 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-5-hydroxy-2-methyl-6-propyl-1-[4-(trifluoromethoxy)benzoyl]indol-3-yl] acetate is sourced from PubChem (CID 69485223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).