3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid

C26H21F2NO4 — CID 156878299

IUPAC3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cccc(O)c23)c1
InChIInChI=1S/C26H21F2NO4/c27-18-4-6-20(7-5-18)29-21-2-1-3-22(30)24(21)23(25(29)15-8-10-33-11-9-15)16-12-17(26(31)32)14-19(28)13-16/h1-7,12-15,30H,8-11H2,(H,31,32)
InChIKeyUXMPSSFVCGSVFV-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.87
Rot. Bonds4

About 3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid

3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid (PubChem CID 156878299) has the molecular formula C26H21F2NO4 and a molecular weight of 449.45 g/mol. Its IUPAC name is 3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid.

Molecular Properties

Compound Name3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
PubChem CID156878299
Molecular FormulaC26H21F2NO4
Molecular Weight449.45 g/mol
Exact Mass449.14
IUPAC Name3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
SMILESO=C(O)c1cc(F)cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cccc(O)c23)c1
InChIInChI=1S/C26H21F2NO4/c27-18-4-6-20(7-5-18)29-21-2-1-3-22(30)24(21)23(25(29)15-8-10-33-11-9-15)16-12-17(26(31)32)14-19(28)13-16/h1-7,12-15,30H,8-11H2,(H,31,32)
InChIKeyUXMPSSFVCGSVFV-UHFFFAOYSA-N
XLogP5.87
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The IUPAC name of 3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid (CID 156878299) is 3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid.
What is the SMILES notation for 3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The canonical SMILES for 3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid is O=C(O)c1cc(F)cc(-c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cccc(O)c23)c1.
What is the InChIKey of 3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The InChIKey is UXMPSSFVCGSVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2NO4/c27-18-4-6-20(7-5-18)29-21-2-1-3-22(30)24(21)23(25(29)15-8-10-33-11-9-15)16-12-17(26(31)32)14-19(28)13-16/h1-7,12-15,30H,8-11H2,(H,31,32).
What are the key properties of 3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid has a molecular weight of 449.45 g/mol, XLogP of 5.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid is sourced from PubChem (CID 156878299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).