4-(4-tert-butylphenyl)-4-oxo-2-[4-(trifluoromethyl)-1H-indol-3-yl]butanoic acid

C23H22F3NO3 — CID 129225343

IUPAC4-(4-tert-butylphenyl)-4-oxo-2-[4-(trifluoromethyl)-1H-indol-3-yl]butanoic acid
SMILESCC(C)(C)c1ccc(C(=O)CC(C(=O)O)c2c[nH]c3cccc(C(F)(F)F)c23)cc1
InChIInChI=1S/C23H22F3NO3/c1-22(2,3)14-9-7-13(8-10-14)19(28)11-15(21(29)30)16-12-27-18-6-4-5-17(20(16)18)23(24,25)26/h4-10,12,15,27H,11H2,1-3H3,(H,29,30)
InChIKeyJOIUEYLNWSPSJM-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.93
Rot. Bonds5

About 4-(4-tert-butylphenyl)-4-oxo-2-[4-(trifluoromethyl)-1H-indol-3-yl]butanoic acid

4-(4-tert-butylphenyl)-4-oxo-2-[4-(trifluoromethyl)-1H-indol-3-yl]butanoic acid (PubChem CID 129225343) has the molecular formula C23H22F3NO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 4-(4-tert-butylphenyl)-4-oxo-2-[4-(trifluoromethyl)-1H-indol-3-yl]butanoic acid.

Molecular Properties

Compound Name4-(4-tert-butylphenyl)-4-oxo-2-[4-(trifluoromethyl)-1H-indol-3-yl]butanoic acid
PubChem CID129225343
Molecular FormulaC23H22F3NO3
Molecular Weight417.43 g/mol
Exact Mass417.16
IUPAC Name4-(4-tert-butylphenyl)-4-oxo-2-[4-(trifluoromethyl)-1H-indol-3-yl]butanoic acid
SMILESCC(C)(C)c1ccc(C(=O)CC(C(=O)O)c2c[nH]c3cccc(C(F)(F)F)c23)cc1
InChIInChI=1S/C23H22F3NO3/c1-22(2,3)14-9-7-13(8-10-14)19(28)11-15(21(29)30)16-12-27-18-6-4-5-17(20(16)18)23(24,25)26/h4-10,12,15,27H,11H2,1-3H3,(H,29,30)
InChIKeyJOIUEYLNWSPSJM-UHFFFAOYSA-N
XLogP5.93
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-tert-butylphenyl)-4-oxo-2-[4-(trifluoromethyl)-1H-indol-3-yl]butanoic acid?
The IUPAC name of 4-(4-tert-butylphenyl)-4-oxo-2-[4-(trifluoromethyl)-1H-indol-3-yl]butanoic acid (CID 129225343) is 4-(4-tert-butylphenyl)-4-oxo-2-[4-(trifluoromethyl)-1H-indol-3-yl]butanoic acid.
What is the SMILES notation for 4-(4-tert-butylphenyl)-4-oxo-2-[4-(trifluoromethyl)-1H-indol-3-yl]butanoic acid?
The canonical SMILES for 4-(4-tert-butylphenyl)-4-oxo-2-[4-(trifluoromethyl)-1H-indol-3-yl]butanoic acid is CC(C)(C)c1ccc(C(=O)CC(C(=O)O)c2c[nH]c3cccc(C(F)(F)F)c23)cc1.
What is the InChIKey of 4-(4-tert-butylphenyl)-4-oxo-2-[4-(trifluoromethyl)-1H-indol-3-yl]butanoic acid?
The InChIKey is JOIUEYLNWSPSJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3NO3/c1-22(2,3)14-9-7-13(8-10-14)19(28)11-15(21(29)30)16-12-27-18-6-4-5-17(20(16)18)23(24,25)26/h4-10,12,15,27H,11H2,1-3H3,(H,29,30).
What are the key properties of 4-(4-tert-butylphenyl)-4-oxo-2-[4-(trifluoromethyl)-1H-indol-3-yl]butanoic acid?
4-(4-tert-butylphenyl)-4-oxo-2-[4-(trifluoromethyl)-1H-indol-3-yl]butanoic acid has a molecular weight of 417.43 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenyl)-4-oxo-2-[4-(trifluoromethyl)-1H-indol-3-yl]butanoic acid is sourced from PubChem (CID 129225343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).