3-[3-(1-ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

C27H24F3NO3 — CID 22558889

IUPAC3-[3-(1-ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCCn1ccc2cc(-c3cc(CCC(=O)O)ccc3OCc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C27H24F3NO3/c1-2-31-14-13-21-16-20(7-10-24(21)31)23-15-18(6-12-26(32)33)5-11-25(23)34-17-19-3-8-22(9-4-19)27(28,29)30/h3-5,7-11,13-16H,2,6,12,17H2,1H3,(H,32,33)
InChIKeyKGKVWDFWMRTEIJ-UHFFFAOYSA-N
MW467.49 g/mol
LogP6.94
Rot. Bonds8

About 3-[3-(1-ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid

3-[3-(1-ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 22558889) has the molecular formula C27H24F3NO3 and a molecular weight of 467.49 g/mol. Its IUPAC name is 3-[3-(1-ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(1-ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID22558889
Molecular FormulaC27H24F3NO3
Molecular Weight467.49 g/mol
Exact Mass467.17
IUPAC Name3-[3-(1-ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCCn1ccc2cc(-c3cc(CCC(=O)O)ccc3OCc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C27H24F3NO3/c1-2-31-14-13-21-16-20(7-10-24(21)31)23-15-18(6-12-26(32)33)5-11-25(23)34-17-19-3-8-22(9-4-19)27(28,29)30/h3-5,7-11,13-16H,2,6,12,17H2,1H3,(H,32,33)
InChIKeyKGKVWDFWMRTEIJ-UHFFFAOYSA-N
XLogP6.94
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3-(1-ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid (CID 22558889) is 3-[3-(1-ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-(1-ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3-(1-ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is CCn1ccc2cc(-c3cc(CCC(=O)O)ccc3OCc3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 3-[3-(1-ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is KGKVWDFWMRTEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3NO3/c1-2-31-14-13-21-16-20(7-10-24(21)31)23-15-18(6-12-26(32)33)5-11-25(23)34-17-19-3-8-22(9-4-19)27(28,29)30/h3-5,7-11,13-16H,2,6,12,17H2,1H3,(H,32,33).
What are the key properties of 3-[3-(1-ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid?
3-[3-(1-ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 467.49 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-ethylindol-5-yl)-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 22558889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).