2-[6-[2-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid

C23H20F3N3O3 — CID 11711928

IUPAC2-[6-[2-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)cc1CCOc1ccc2ccn(CC(=O)O)c2c1
InChIInChI=1S/C23H20F3N3O3/c1-28-18(12-20(27-28)15-2-5-17(6-3-15)23(24,25)26)9-11-32-19-7-4-16-8-10-29(14-22(30)31)21(16)13-19/h2-8,10,12-13H,9,11,14H2,1H3,(H,30,31)
InChIKeyWTKBCGKJPAXWED-UHFFFAOYSA-N
MW443.43 g/mol
LogP4.77
Rot. Bonds7

About 2-[6-[2-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid

2-[6-[2-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid (PubChem CID 11711928) has the molecular formula C23H20F3N3O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is 2-[6-[2-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid
PubChem CID11711928
Molecular FormulaC23H20F3N3O3
Molecular Weight443.43 g/mol
Exact Mass443.15
IUPAC Name2-[6-[2-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid
SMILESCn1nc(-c2ccc(C(F)(F)F)cc2)cc1CCOc1ccc2ccn(CC(=O)O)c2c1
InChIInChI=1S/C23H20F3N3O3/c1-28-18(12-20(27-28)15-2-5-17(6-3-15)23(24,25)26)9-11-32-19-7-4-16-8-10-29(14-22(30)31)21(16)13-19/h2-8,10,12-13H,9,11,14H2,1H3,(H,30,31)
InChIKeyWTKBCGKJPAXWED-UHFFFAOYSA-N
XLogP4.77
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[6-[2-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid (CID 11711928) is 2-[6-[2-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[2-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid is Cn1nc(-c2ccc(C(F)(F)F)cc2)cc1CCOc1ccc2ccn(CC(=O)O)c2c1.
What is the InChIKey of 2-[6-[2-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid?
The InChIKey is WTKBCGKJPAXWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O3/c1-28-18(12-20(27-28)15-2-5-17(6-3-15)23(24,25)26)9-11-32-19-7-4-16-8-10-29(14-22(30)31)21(16)13-19/h2-8,10,12-13H,9,11,14H2,1H3,(H,30,31).
What are the key properties of 2-[6-[2-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid?
2-[6-[2-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid has a molecular weight of 443.43 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[1-methyl-3-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11711928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).