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

C23H20F3N3O4 — CID 11597776

IUPAC2-[6-[2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid
SMILESCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CCOc1ccc2ccn(CC(=O)O)c2c1
InChIInChI=1S/C23H20F3N3O4/c1-28-17(12-20(27-28)15-2-5-18(6-3-15)33-23(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)
InChIKeyPDZPDMZYXLEGOQ-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.65
Rot. Bonds8

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

2-[6-[2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid (PubChem CID 11597776) has the molecular formula C23H20F3N3O4 and a molecular weight of 459.42 g/mol. Its IUPAC name is 2-[6-[2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid
PubChem CID11597776
Molecular FormulaC23H20F3N3O4
Molecular Weight459.42 g/mol
Exact Mass459.14
IUPAC Name2-[6-[2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid
SMILESCn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CCOc1ccc2ccn(CC(=O)O)c2c1
InChIInChI=1S/C23H20F3N3O4/c1-28-17(12-20(27-28)15-2-5-18(6-3-15)33-23(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)
InChIKeyPDZPDMZYXLEGOQ-UHFFFAOYSA-N
XLogP4.65
TPSA78.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid?
The IUPAC name of 2-[6-[2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid (CID 11597776) is 2-[6-[2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid is Cn1nc(-c2ccc(OC(F)(F)F)cc2)cc1CCOc1ccc2ccn(CC(=O)O)c2c1.
What is the InChIKey of 2-[6-[2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid?
The InChIKey is PDZPDMZYXLEGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O4/c1-28-17(12-20(27-28)15-2-5-18(6-3-15)33-23(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-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid?
2-[6-[2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid has a molecular weight of 459.42 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-[1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazol-5-yl]ethoxy]indol-1-yl]acetic acid is sourced from PubChem (CID 11597776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).