2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid

C21H15F6NO4 — CID 22669655

IUPAC2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(C4CC4)c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F6NO4/c22-20(23,24)15-6-12(31-9-18(29)30)7-16(21(25,26)27)19(15)32-11-3-4-17-13(5-11)14(8-28-17)10-1-2-10/h3-8,10,28H,1-2,9H2,(H,29,30)
InChIKeyMUMBJDGNWTZBNS-UHFFFAOYSA-N
MW459.34 g/mol
LogP6.34
Rot. Bonds6

About 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid

2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid (PubChem CID 22669655) has the molecular formula C21H15F6NO4 and a molecular weight of 459.34 g/mol. Its IUPAC name is 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid
PubChem CID22669655
Molecular FormulaC21H15F6NO4
Molecular Weight459.34 g/mol
Exact Mass459.09
IUPAC Name2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid
SMILESO=C(O)COc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(C4CC4)c3c2)c(C(F)(F)F)c1
InChIInChI=1S/C21H15F6NO4/c22-20(23,24)15-6-12(31-9-18(29)30)7-16(21(25,26)27)19(15)32-11-3-4-17-13(5-11)14(8-28-17)10-1-2-10/h3-8,10,28H,1-2,9H2,(H,29,30)
InChIKeyMUMBJDGNWTZBNS-UHFFFAOYSA-N
XLogP6.34
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.34
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-dimethylphenoxy]acetic acid
CID 22669507
2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669887
2-[3-methyl-4-[[3-(2-methylpropyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669490
2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669847
4-(5-methoxy-1H-indol-3-yl)cyclohexane-1-carboxylic acid
CID 83788644
2-[3,5-dimethyl-4-[[3-[4-(trifluoromethyl)phenyl]sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid
CID 22669411
2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid
CID 22669387
2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
CID 22669727
2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid
CID 22669391
2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
CID 22669793
3-cyclohexyl-5-(difluoromethoxy)-1H-indole
CID 106985011
2-[3,5-dibromo-4-[[3-(4-fluorophenyl)sulfonyl-1H-indol-5-yl]oxy]phenoxy]acetic acid
CID 22669370

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid (CID 22669655) is 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid is O=C(O)COc1cc(C(F)(F)F)c(Oc2ccc3[nH]cc(C4CC4)c3c2)c(C(F)(F)F)c1.
What is the InChIKey of 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is MUMBJDGNWTZBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NO4/c22-20(23,24)15-6-12(31-9-18(29)30)7-16(21(25,26)27)19(15)32-11-3-4-17-13(5-11)14(8-28-17)10-1-2-10/h3-8,10,28H,1-2,9H2,(H,29,30).
What are the key properties of 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid?
2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 459.34 g/mol, XLogP of 6.34, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-cyclopropyl-1H-indol-5-yl)oxy]-3,5-bis(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 22669655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).