3-[4-cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid

C25H28FNO3 — CID 22558710

IUPAC3-[4-cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid
SMILESCCn1ccc2cc(-c3cc(CCC(=O)O)cc(F)c3OC3CCCCC3)ccc21
InChIInChI=1S/C25H28FNO3/c1-2-27-13-12-19-16-18(9-10-23(19)27)21-14-17(8-11-24(28)29)15-22(26)25(21)30-20-6-4-3-5-7-20/h9-10,12-16,20H,2-8,11H2,1H3,(H,28,29)
InChIKeyLRMPERFLINOBRE-UHFFFAOYSA-N
MW409.50 g/mol
LogP6.20
Rot. Bonds7

About 3-[4-cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid

3-[4-cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid (PubChem CID 22558710) has the molecular formula C25H28FNO3 and a molecular weight of 409.50 g/mol. Its IUPAC name is 3-[4-cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid
PubChem CID22558710
Molecular FormulaC25H28FNO3
Molecular Weight409.50 g/mol
Exact Mass409.21
IUPAC Name3-[4-cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid
SMILESCCn1ccc2cc(-c3cc(CCC(=O)O)cc(F)c3OC3CCCCC3)ccc21
InChIInChI=1S/C25H28FNO3/c1-2-27-13-12-19-16-18(9-10-23(19)27)21-14-17(8-11-24(28)29)15-22(26)25(21)30-20-6-4-3-5-7-20/h9-10,12-16,20H,2-8,11H2,1H3,(H,28,29)
InChIKeyLRMPERFLINOBRE-UHFFFAOYSA-N
XLogP6.20
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.50
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid (CID 22558710) is 3-[4-cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid is CCn1ccc2cc(-c3cc(CCC(=O)O)cc(F)c3OC3CCCCC3)ccc21.
What is the InChIKey of 3-[4-cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid?
The InChIKey is LRMPERFLINOBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FNO3/c1-2-27-13-12-19-16-18(9-10-23(19)27)21-14-17(8-11-24(28)29)15-22(26)25(21)30-20-6-4-3-5-7-20/h9-10,12-16,20H,2-8,11H2,1H3,(H,28,29).
What are the key properties of 3-[4-cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid?
3-[4-cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid has a molecular weight of 409.50 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-cyclohexyloxy-3-(1-ethylindol-5-yl)-5-fluorophenyl]propanoic acid is sourced from PubChem (CID 22558710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).