3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid

C26H28F3NO3 — CID 162427543

IUPAC3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid
SMILESCCc1cc(OCc2ccc(C3CCCC3)c(C(F)(F)F)c2)cc2ccn(CCC(=O)O)c12
InChIInChI=1S/C26H28F3NO3/c1-2-18-14-21(15-20-9-11-30(25(18)20)12-10-24(31)32)33-16-17-7-8-22(19-5-3-4-6-19)23(13-17)26(27,28)29/h7-9,11,13-15,19H,2-6,10,12,16H2,1H3,(H,31,32)
InChIKeyCXCBVDOLVQEQAU-UHFFFAOYSA-N
MW459.51 g/mol
LogP6.93
Rot. Bonds8

About 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid

3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid (PubChem CID 162427543) has the molecular formula C26H28F3NO3 and a molecular weight of 459.51 g/mol. Its IUPAC name is 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid
PubChem CID162427543
Molecular FormulaC26H28F3NO3
Molecular Weight459.51 g/mol
Exact Mass459.20
IUPAC Name3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid
SMILESCCc1cc(OCc2ccc(C3CCCC3)c(C(F)(F)F)c2)cc2ccn(CCC(=O)O)c12
InChIInChI=1S/C26H28F3NO3/c1-2-18-14-21(15-20-9-11-30(25(18)20)12-10-24(31)32)33-16-17-7-8-22(19-5-3-4-6-19)23(13-17)26(27,28)29/h7-9,11,13-15,19H,2-6,10,12,16H2,1H3,(H,31,32)
InChIKeyCXCBVDOLVQEQAU-UHFFFAOYSA-N
XLogP6.93
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid (CID 162427543) is 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid is CCc1cc(OCc2ccc(C3CCCC3)c(C(F)(F)F)c2)cc2ccn(CCC(=O)O)c12.
What is the InChIKey of 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid?
The InChIKey is CXCBVDOLVQEQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO3/c1-2-18-14-21(15-20-9-11-30(25(18)20)12-10-24(31)32)33-16-17-7-8-22(19-5-3-4-6-19)23(13-17)26(27,28)29/h7-9,11,13-15,19H,2-6,10,12,16H2,1H3,(H,31,32).
What are the key properties of 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid?
3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid has a molecular weight of 459.51 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-7-ethylindol-1-yl]propanoic acid is sourced from PubChem (CID 162427543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).