2-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]acetic acid

C20H17ClF3NO4 — CID 22669407

IUPAC2-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]acetic acid
SMILESCCCc1c[nH]c2ccc(Oc3c(Cl)cc(OCC(=O)O)cc3C(F)(F)F)cc12
InChIInChI=1S/C20H17ClF3NO4/c1-2-3-11-9-25-17-5-4-12(6-14(11)17)29-19-15(20(22,23)24)7-13(8-16(19)21)28-10-18(26)27/h4-9,25H,2-3,10H2,1H3,(H,26,27)
InChIKeyWDHKRGBQLYVEBU-UHFFFAOYSA-N
MW427.81 g/mol
LogP6.05
Rot. Bonds7

About 2-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]acetic acid

2-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]acetic acid (PubChem CID 22669407) has the molecular formula C20H17ClF3NO4 and a molecular weight of 427.81 g/mol. Its IUPAC name is 2-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]acetic acid
PubChem CID22669407
Molecular FormulaC20H17ClF3NO4
Molecular Weight427.81 g/mol
Exact Mass427.08
IUPAC Name2-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]acetic acid
SMILESCCCc1c[nH]c2ccc(Oc3c(Cl)cc(OCC(=O)O)cc3C(F)(F)F)cc12
InChIInChI=1S/C20H17ClF3NO4/c1-2-3-11-9-25-17-5-4-12(6-14(11)17)29-19-15(20(22,23)24)7-13(8-16(19)21)28-10-18(26)27/h4-9,25H,2-3,10H2,1H3,(H,26,27)
InChIKeyWDHKRGBQLYVEBU-UHFFFAOYSA-N
XLogP6.05
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.81
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]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-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]acetic acid?
The IUPAC name of 2-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]acetic acid (CID 22669407) is 2-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]acetic acid.
What is the SMILES notation for 2-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]acetic acid?
The canonical SMILES for 2-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]acetic acid is CCCc1c[nH]c2ccc(Oc3c(Cl)cc(OCC(=O)O)cc3C(F)(F)F)cc12.
What is the InChIKey of 2-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]acetic acid?
The InChIKey is WDHKRGBQLYVEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3NO4/c1-2-3-11-9-25-17-5-4-12(6-14(11)17)29-19-15(20(22,23)24)7-13(8-16(19)21)28-10-18(26)27/h4-9,25H,2-3,10H2,1H3,(H,26,27).
What are the key properties of 2-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]acetic acid?
2-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]acetic acid has a molecular weight of 427.81 g/mol, XLogP of 6.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[(3-propyl-1H-indol-5-yl)oxy]-5-(trifluoromethyl)phenoxy]acetic acid is sourced from PubChem (CID 22669407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).