4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid

C28H32FNO4 — CID 156877583

About 4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid

4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid (PubChem CID 156877583) has the molecular formula C28H32FNO4 and a molecular weight of 465.57 g/mol. Its IUPAC name is 4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid
• PubChem CID: 156877583
• Molecular Formula: C28H32FNO4
• Molecular Weight: 465.57 g/mol
• Exact Mass: 465.23
• IUPAC Name: 4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(-n2c(C3CCOCC3)c(CC3CCC(C(=O)O)CC3)c3cc(O)ccc32)ccc1F
• InChI: InChI=1S/C28H32FNO4/c1-17-14-21(6-8-25(17)29)30-26-9-7-22(31)16-23(26)24(27(30)19-10-12-34-13-11-19)15-18-2-4-20(5-3-18)28(32)33/h6-9,14,16,18-20,31H,2-5,10-13,15H2,1H3,(H,32,33)
• InChIKey: OVRYAYVQYYNNPR-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 71.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.57
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid (CID 156877583) is 4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid is Cc1cc(-n2c(C3CCOCC3)c(CC3CCC(C(=O)O)CC3)c3cc(O)ccc32)ccc1F.

What is the InChIKey of 4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid?

The InChIKey is OVRYAYVQYYNNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO4/c1-17-14-21(6-8-25(17)29)30-26-9-7-22(31)16-23(26)24(27(30)19-10-12-34-13-11-19)15-18-2-4-20(5-3-18)28(32)33/h6-9,14,16,18-20,31H,2-5,10-13,15H2,1H3,(H,32,33).

What are the key properties of 4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid?

4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 465.57 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 156877583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).