2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid

C22H22F3NO4 — CID 22669847

IUPAC2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
SMILESCCC(C)c1c[nH]c2ccc(Oc3c(C)cc(OCC(=O)O)cc3C(F)(F)F)cc12
InChIInChI=1S/C22H22F3NO4/c1-4-12(2)17-10-26-19-6-5-14(8-16(17)19)30-21-13(3)7-15(29-11-20(27)28)9-18(21)22(23,24)25/h5-10,12,26H,4,11H2,1-3H3,(H,27,28)
InChIKeyKOSLLNFKGBNJDG-UHFFFAOYSA-N
MW421.42 g/mol
LogP6.26
Rot. Bonds7

About 2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid

2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 22669847) has the molecular formula C22H22F3NO4 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
PubChem CID22669847
Molecular FormulaC22H22F3NO4
Molecular Weight421.42 g/mol
Exact Mass421.15
IUPAC Name2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
SMILESCCC(C)c1c[nH]c2ccc(Oc3c(C)cc(OCC(=O)O)cc3C(F)(F)F)cc12
InChIInChI=1S/C22H22F3NO4/c1-4-12(2)17-10-26-19-6-5-14(8-16(17)19)30-21-13(3)7-15(29-11-20(27)28)9-18(21)22(23,24)25/h5-10,12,26H,4,11H2,1-3H3,(H,27,28)
InChIKeyKOSLLNFKGBNJDG-UHFFFAOYSA-N
XLogP6.26
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.42
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid with MolForge

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Related Compounds

2-[3-methyl-4-[[3-(2-methylpropyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669490
2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669887
2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid
CID 22669655
2-[3,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid
CID 22669411
2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
CID 22669793
2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid
CID 22669507
2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid
CID 22669387
N-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-(1,1,2-trifluoroethyl)-5-(trifluoromethyl)phenyl]-2,6-dichloropyridine-4-carboxamide
CID 142086372
3-(5-ethoxy-1H-indol-3-yl)butanoic acid
CID 82277509
2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
CID 22669727
2-[4-[3-[[benzyl(propan-2-yl)amino]methyl]-4-hydroxyphenoxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
CID 10323814
2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid
CID 22669547

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid (CID 22669847) is 2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid is CCC(C)c1c[nH]c2ccc(Oc3c(C)cc(OCC(=O)O)cc3C(F)(F)F)cc12.
What is the InChIKey of 2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is KOSLLNFKGBNJDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO4/c1-4-12(2)17-10-26-19-6-5-14(8-16(17)19)30-21-13(3)7-15(29-11-20(27)28)9-18(21)22(23,24)25/h5-10,12,26H,4,11H2,1-3H3,(H,27,28).
What are the key properties of 2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid?
2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 421.42 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 22669847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).