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

C26H28FNO4 — CID 156877178

IUPAC3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CC(C)(C(=O)O)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C26H28FNO4/c1-15-11-18(3-5-21(15)27)28-22-6-4-19(29)12-20(22)23(17-13-26(2,14-17)25(30)31)24(28)16-7-9-32-10-8-16/h3-6,11-12,16-17,29H,7-10,13-14H2,1-2H3,(H,30,31)
InChIKeySPQVCTHUTUAFOR-UHFFFAOYSA-N
MW437.51 g/mol
LogP5.65
Rot. Bonds4

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

3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 156877178) has the molecular formula C26H28FNO4 and a molecular weight of 437.51 g/mol. Its IUPAC name is 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
PubChem CID156877178
Molecular FormulaC26H28FNO4
Molecular Weight437.51 g/mol
Exact Mass437.20
IUPAC Name3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CC(C)(C(=O)O)C3)c3cc(O)ccc32)ccc1F
InChIInChI=1S/C26H28FNO4/c1-15-11-18(3-5-21(15)27)28-22-6-4-19(29)12-20(22)23(17-13-26(2,14-17)25(30)31)24(28)16-7-9-32-10-8-16/h3-6,11-12,16-17,29H,7-10,13-14H2,1-2H3,(H,30,31)
InChIKeySPQVCTHUTUAFOR-UHFFFAOYSA-N
XLogP5.65
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.51
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid (CID 156877178) is 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid is Cc1cc(-n2c(C3CCOCC3)c(C3CC(C)(C(=O)O)C3)c3cc(O)ccc32)ccc1F.
What is the InChIKey of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is SPQVCTHUTUAFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO4/c1-15-11-18(3-5-21(15)27)28-22-6-4-19(29)12-20(22)23(17-13-26(2,14-17)25(30)31)24(28)16-7-9-32-10-8-16/h3-6,11-12,16-17,29H,7-10,13-14H2,1-2H3,(H,30,31).
What are the key properties of 3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid?
3-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 437.51 g/mol, XLogP of 5.65, 4 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]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 156877178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).