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

C28H32FNO4 — CID 156877583

IUPAC4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(CC3CCC(C(=O)O)CC3)c3cc(O)ccc32)ccc1F
InChIInChI=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)
InChIKeyOVRYAYVQYYNNPR-UHFFFAOYSA-N
MW465.57 g/mol
LogP6.11
Rot. Bonds5

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 Name4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid
PubChem CID156877583
Molecular FormulaC28H32FNO4
Molecular Weight465.57 g/mol
Exact Mass465.23
IUPAC Name4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(CC3CCC(C(=O)O)CC3)c3cc(O)ccc32)ccc1F
InChIInChI=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)
InChIKeyOVRYAYVQYYNNPR-UHFFFAOYSA-N
XLogP6.11
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.57
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).