1-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]indole-5-carboxylic acid

C25H18F3NO5 — CID 46868489

IUPAC1-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]indole-5-carboxylic acid
SMILESO=C(COc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)Cn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C25H18F3NO5/c26-25(27,28)18-2-4-21(5-3-18)34-22-8-6-20(7-9-22)33-15-19(30)14-29-12-11-16-13-17(24(31)32)1-10-23(16)29/h1-13H,14-15H2,(H,31,32)
InChIKeyNPWMPNRBAQCCPJ-UHFFFAOYSA-N
MW469.42 g/mol
LogP5.80
Rot. Bonds8

About 1-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]indole-5-carboxylic acid

1-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]indole-5-carboxylic acid (PubChem CID 46868489) has the molecular formula C25H18F3NO5 and a molecular weight of 469.42 g/mol. Its IUPAC name is 1-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]indole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]indole-5-carboxylic acid
PubChem CID46868489
Molecular FormulaC25H18F3NO5
Molecular Weight469.42 g/mol
Exact Mass469.11
IUPAC Name1-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]indole-5-carboxylic acid
SMILESO=C(COc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)Cn1ccc2cc(C(=O)O)ccc21
InChIInChI=1S/C25H18F3NO5/c26-25(27,28)18-2-4-21(5-3-18)34-22-8-6-20(7-9-22)33-15-19(30)14-29-12-11-16-13-17(24(31)32)1-10-23(16)29/h1-13H,14-15H2,(H,31,32)
InChIKeyNPWMPNRBAQCCPJ-UHFFFAOYSA-N
XLogP5.80
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.42
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tiplasinin
CID 6450819
1-[3-(4-Decoxyphenoxy)-2-oxopropyl]-3-methoxycarbonylindole-5-carboxylic acid
CID 11670893
1-(3-(4-Phenoxyphenoxy)-2-oxopropyl)indole-5-carboxylic acid
CID 46868337
4-[1-(carboxymethyl)-7-[(E)-2-[4-[4-(2,3,6-trifluorophenyl)butoxy]phenyl]ethenyl]indol-3-yl]butanoic acid
CID 122183682
3-[4-(1-furan-2-ylmethyl-1H-indol-3-yl)piperidin-1-ylmethyl]benzoic acid
CID 10273238
2-[1-[3-[4-(4-Fluorobenzoyl)-2-propylphenoxy]propyl]indol-5-yl]oxy-2-methylpropanoic acid
CID 11203145
1-[3-(4-Decyloxyphenoxy)-2-oxopropyl]indole-5-carboxylic acid
CID 11532809
3-Acetyl-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
CID 11554459
3-(methoxycarbonyl)-1-(3-(4-octylphenoxy)-2-oxopropyl)-1H-indole-5-carboxylic acid
CID 11605391
2-(5-(3-(4-(4-fluorobenzoyl)-2-propylphenoxy)propoxy)-1H-indol-1-yl)acetic acid
CID 11627288
2-(6-(3-(4-(4-fluorobenzoyl)phenoxy)propoxy)-1H-indol-1-yl)acetic acid
CID 11640895
3-Chloro-1-[3-(4-octylphenoxy)-2-oxopropyl]indole-5-carboxylic acid
CID 11676881

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]indole-5-carboxylic acid?
The IUPAC name of 1-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]indole-5-carboxylic acid (CID 46868489) is 1-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]indole-5-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]indole-5-carboxylic acid?
The canonical SMILES for 1-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]indole-5-carboxylic acid is O=C(COc1ccc(Oc2ccc(C(F)(F)F)cc2)cc1)Cn1ccc2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]indole-5-carboxylic acid?
The InChIKey is NPWMPNRBAQCCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3NO5/c26-25(27,28)18-2-4-21(5-3-18)34-22-8-6-20(7-9-22)33-15-19(30)14-29-12-11-16-13-17(24(31)32)1-10-23(16)29/h1-13H,14-15H2,(H,31,32).
What are the key properties of 1-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]indole-5-carboxylic acid?
1-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]indole-5-carboxylic acid has a molecular weight of 469.42 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-3-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propyl]indole-5-carboxylic acid is sourced from PubChem (CID 46868489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).