3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C27H28FNO4 — CID 169303393

IUPAC3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(CC34CC(C(=O)O)(C3)C4)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C27H28FNO4/c1-16-10-18(2-4-22(16)28)29-23-5-3-19(30)11-20(23)21(24(29)17-6-8-33-9-7-17)12-26-13-27(14-26,15-26)25(31)32/h2-5,10-11,17,30H,6-9,12-15H2,1H3,(H,31,32)
InChIKeyVHRASJXYHSDNGZ-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.48
Rot. Bonds5

About 3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 169303393) has the molecular formula C27H28FNO4 and a molecular weight of 449.52 g/mol. Its IUPAC name is 3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID169303393
Molecular FormulaC27H28FNO4
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Name3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(CC34CC(C(=O)O)(C3)C4)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C27H28FNO4/c1-16-10-18(2-4-22(16)28)29-23-5-3-19(30)11-20(23)21(24(29)17-6-8-33-9-7-17)12-26-13-27(14-26,15-26)25(31)32/h2-5,10-11,17,30H,6-9,12-15H2,1H3,(H,31,32)
InChIKeyVHRASJXYHSDNGZ-UHFFFAOYSA-N
XLogP5.48
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-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 3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 169303393) is 3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid is Cc1cc(-n2c(C3CCOCC3)c(CC34CC(C(=O)O)(C3)C4)c3cc(O)ccc32)ccc1F.
What is the InChIKey of 3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is VHRASJXYHSDNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO4/c1-16-10-18(2-4-22(16)28)29-23-5-3-19(30)11-20(23)21(24(29)17-6-8-33-9-7-17)12-26-13-27(14-26,15-26)25(31)32/h2-5,10-11,17,30H,6-9,12-15H2,1H3,(H,31,32).
What are the key properties of 3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 449.52 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 169303393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).