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

C27H24FNO5 — CID 168860870

IUPAC2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
SMILESCOc1cc(-n2c(C3CCOCC3)c(-c3ccccc3C(=O)O)c3c(O)cccc32)ccc1F
InChIInChI=1S/C27H24FNO5/c1-33-23-15-17(9-10-20(23)28)29-21-7-4-8-22(30)25(21)24(26(29)16-11-13-34-14-12-16)18-5-2-3-6-19(18)27(31)32/h2-10,15-16,30H,11-14H2,1H3,(H,31,32)
InChIKeyCXEMOTLCXOSQDY-UHFFFAOYSA-N
MW461.49 g/mol
LogP5.74
Rot. Bonds5

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

2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid (PubChem CID 168860870) has the molecular formula C27H24FNO5 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid.

Molecular Properties

Compound Name2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
PubChem CID168860870
Molecular FormulaC27H24FNO5
Molecular Weight461.49 g/mol
Exact Mass461.16
IUPAC Name2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
SMILESCOc1cc(-n2c(C3CCOCC3)c(-c3ccccc3C(=O)O)c3c(O)cccc32)ccc1F
InChIInChI=1S/C27H24FNO5/c1-33-23-15-17(9-10-20(23)28)29-21-7-4-8-22(30)25(21)24(26(29)16-11-13-34-14-12-16)18-5-2-3-6-19(18)27(31)32/h2-10,15-16,30H,11-14H2,1H3,(H,31,32)
InChIKeyCXEMOTLCXOSQDY-UHFFFAOYSA-N
XLogP5.74
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The IUPAC name of 2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid (CID 168860870) is 2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid.
What is the SMILES notation for 2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The canonical SMILES for 2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid is COc1cc(-n2c(C3CCOCC3)c(-c3ccccc3C(=O)O)c3c(O)cccc32)ccc1F.
What is the InChIKey of 2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
The InChIKey is CXEMOTLCXOSQDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO5/c1-33-23-15-17(9-10-20(23)28)29-21-7-4-8-22(30)25(21)24(26(29)16-11-13-34-14-12-16)18-5-2-3-6-19(18)27(31)32/h2-10,15-16,30H,11-14H2,1H3,(H,31,32).
What are the key properties of 2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid?
2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid has a molecular weight of 461.49 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-fluoro-3-methoxyphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid is sourced from PubChem (CID 168860870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).