3-[4-[1-(5-fluoro-1H-indol-6-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid

C28H24FNO3 — CID 90133163

IUPAC3-[4-[1-(5-fluoro-1H-indol-6-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(Cc2ccccc2)c2cc3[nH]ccc3cc2F)cc1
InChIInChI=1S/C28H24FNO3/c1-2-6-21(17-28(31)32)20-9-11-23(12-10-20)33-27(15-19-7-4-3-5-8-19)24-18-26-22(13-14-30-26)16-25(24)29/h3-5,7-14,16,18,21,27,30H,15,17H2,1H3,(H,31,32)
InChIKeyHCOROTKGLADYTF-UHFFFAOYSA-N
MW441.50 g/mol
LogP6.25
Rot. Bonds8

About 3-[4-[1-(5-fluoro-1H-indol-6-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid

3-[4-[1-(5-fluoro-1H-indol-6-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid (PubChem CID 90133163) has the molecular formula C28H24FNO3 and a molecular weight of 441.50 g/mol. Its IUPAC name is 3-[4-[1-(5-fluoro-1H-indol-6-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[1-(5-fluoro-1H-indol-6-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid
PubChem CID90133163
Molecular FormulaC28H24FNO3
Molecular Weight441.50 g/mol
Exact Mass441.17
IUPAC Name3-[4-[1-(5-fluoro-1H-indol-6-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OC(Cc2ccccc2)c2cc3[nH]ccc3cc2F)cc1
InChIInChI=1S/C28H24FNO3/c1-2-6-21(17-28(31)32)20-9-11-23(12-10-20)33-27(15-19-7-4-3-5-8-19)24-18-26-22(13-14-30-26)16-25(24)29/h3-5,7-14,16,18,21,27,30H,15,17H2,1H3,(H,31,32)
InChIKeyHCOROTKGLADYTF-UHFFFAOYSA-N
XLogP6.25
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(5-fluoro-1H-indol-6-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[1-(5-fluoro-1H-indol-6-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid (CID 90133163) is 3-[4-[1-(5-fluoro-1H-indol-6-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[1-(5-fluoro-1H-indol-6-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[1-(5-fluoro-1H-indol-6-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OC(Cc2ccccc2)c2cc3[nH]ccc3cc2F)cc1.
What is the InChIKey of 3-[4-[1-(5-fluoro-1H-indol-6-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid?
The InChIKey is HCOROTKGLADYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO3/c1-2-6-21(17-28(31)32)20-9-11-23(12-10-20)33-27(15-19-7-4-3-5-8-19)24-18-26-22(13-14-30-26)16-25(24)29/h3-5,7-14,16,18,21,27,30H,15,17H2,1H3,(H,31,32).
What are the key properties of 3-[4-[1-(5-fluoro-1H-indol-6-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid?
3-[4-[1-(5-fluoro-1H-indol-6-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid has a molecular weight of 441.50 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(5-fluoro-1H-indol-6-yl)-2-phenylethoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 90133163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).