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

C24H26F3NO3 — CID 22669793

IUPAC2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
SMILESCCCCCCc1c[nH]c2ccc(Oc3c(C)cc(CC(=O)O)cc3C(F)(F)F)cc12
InChIInChI=1S/C24H26F3NO3/c1-3-4-5-6-7-17-14-28-21-9-8-18(13-19(17)21)31-23-15(2)10-16(12-22(29)30)11-20(23)24(25,26)27/h8-11,13-14,28H,3-7,12H2,1-2H3,(H,29,30)
InChIKeyDHBHVKKEFOFMML-UHFFFAOYSA-N
MW433.47 g/mol
LogP7.04
Rot. Bonds9

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

2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid (PubChem CID 22669793) has the molecular formula C24H26F3NO3 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
PubChem CID22669793
Molecular FormulaC24H26F3NO3
Molecular Weight433.47 g/mol
Exact Mass433.19
IUPAC Name2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
SMILESCCCCCCc1c[nH]c2ccc(Oc3c(C)cc(CC(=O)O)cc3C(F)(F)F)cc12
InChIInChI=1S/C24H26F3NO3/c1-3-4-5-6-7-17-14-28-21-9-8-18(13-19(17)21)31-23-15(2)10-16(12-22(29)30)11-20(23)24(25,26)27/h8-11,13-14,28H,3-7,12H2,1-2H3,(H,29,30)
InChIKeyDHBHVKKEFOFMML-UHFFFAOYSA-N
XLogP7.04
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.47
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]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

Related Compounds

2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid
CID 22669727
2-[4-[[3-(cyclopropylmethyl)-1H-indol-5-yl]oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669887
2-[3-bromo-4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenyl]acetic acid
CID 22669391
2-[3-methyl-4-[[3-(2-methylpropyl)-1H-indol-5-yl]oxy]-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669490
2-[4-[(3-butyl-1H-indol-5-yl)oxy]-3-chloro-5-methylphenoxy]acetic acid
CID 22669547
2-[4-[[3-[(4-chlorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid
CID 22669811
2-[4-[(3-butan-2-yl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenoxy]acetic acid
CID 22669847
2-[3-[2-[5-(carboxymethoxy)-1H-indol-3-yl]ethyl]-1H-indol-5-yl]acetic acid
CID 91257622
2,2-difluoro-2-[4-[[3-[(4-fluorophenyl)methyl]-1H-indol-5-yl]oxy]-3,5-dimethylphenyl]acetic acid
CID 22669773
2-[3-(trifluoromethyl)-1H-indol-5-yl]acetic acid
CID 82622241
2-(5-butoxy-1H-indol-3-yl)acetic acid;methyl 2-(5-butoxy-1H-indol-3-yl)acetate
CID 158449887
3,5-dibromo-N-ethyl-4-[(3-pentyl-1H-indol-5-yl)oxy]aniline
CID 91803945

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid (CID 22669793) is 2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid is CCCCCCc1c[nH]c2ccc(Oc3c(C)cc(CC(=O)O)cc3C(F)(F)F)cc12.
What is the InChIKey of 2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is DHBHVKKEFOFMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO3/c1-3-4-5-6-7-17-14-28-21-9-8-18(13-19(17)21)31-23-15(2)10-16(12-22(29)30)11-20(23)24(25,26)27/h8-11,13-14,28H,3-7,12H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid?
2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 433.47 g/mol, XLogP of 7.04, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-hexyl-1H-indol-5-yl)oxy]-3-methyl-5-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 22669793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).