2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid

C20H18BrF3N2O3 — CID 22669387

IUPAC2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid
SMILESCC(C)c1c[nH]c2ccc(Oc3c(Br)cc(NCC(=O)O)cc3C(F)(F)F)cc12
InChIInChI=1S/C20H18BrF3N2O3/c1-10(2)14-8-26-17-4-3-12(7-13(14)17)29-19-15(20(22,23)24)5-11(6-16(19)21)25-9-18(27)28/h3-8,10,25-26H,9H2,1-2H3,(H,27,28)
InChIKeyYWZNAXCXNKAPFY-UHFFFAOYSA-N
MW471.27 g/mol
LogP6.36
Rot. Bonds6

About 2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid

2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid (PubChem CID 22669387) has the molecular formula C20H18BrF3N2O3 and a molecular weight of 471.27 g/mol. Its IUPAC name is 2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid
PubChem CID22669387
Molecular FormulaC20H18BrF3N2O3
Molecular Weight471.27 g/mol
Exact Mass470.05
IUPAC Name2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid
SMILESCC(C)c1c[nH]c2ccc(Oc3c(Br)cc(NCC(=O)O)cc3C(F)(F)F)cc12
InChIInChI=1S/C20H18BrF3N2O3/c1-10(2)14-8-26-17-4-3-12(7-13(14)17)29-19-15(20(22,23)24)5-11(6-16(19)21)25-9-18(27)28/h3-8,10,25-26H,9H2,1-2H3,(H,27,28)
InChIKeyYWZNAXCXNKAPFY-UHFFFAOYSA-N
XLogP6.36
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.27
LogP ≤ 56.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid?
The IUPAC name of 2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid (CID 22669387) is 2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid.
What is the SMILES notation for 2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid?
The canonical SMILES for 2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid is CC(C)c1c[nH]c2ccc(Oc3c(Br)cc(NCC(=O)O)cc3C(F)(F)F)cc12.
What is the InChIKey of 2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid?
The InChIKey is YWZNAXCXNKAPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF3N2O3/c1-10(2)14-8-26-17-4-3-12(7-13(14)17)29-19-15(20(22,23)24)5-11(6-16(19)21)25-9-18(27)28/h3-8,10,25-26H,9H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid?
2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid has a molecular weight of 471.27 g/mol, XLogP of 6.36, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-[(3-propan-2-yl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)anilino]acetic acid is sourced from PubChem (CID 22669387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).