3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid

C24H24FNO3 — CID 156877143

IUPAC3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3ccccc23)C1
InChIInChI=1S/C24H24FNO3/c25-18-5-7-19(8-6-18)26-21-4-2-1-3-20(21)22(16-13-17(14-16)24(27)28)23(26)15-9-11-29-12-10-15/h1-8,15-17H,9-14H2,(H,27,28)
InChIKeyOZPAPOBUVKOMJP-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.24
Rot. Bonds4

About 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid

3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid (PubChem CID 156877143) has the molecular formula C24H24FNO3 and a molecular weight of 393.46 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid
PubChem CID156877143
Molecular FormulaC24H24FNO3
Molecular Weight393.46 g/mol
Exact Mass393.17
IUPAC Name3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3ccccc23)C1
InChIInChI=1S/C24H24FNO3/c25-18-5-7-19(8-6-18)26-21-4-2-1-3-20(21)22(16-13-17(14-16)24(27)28)23(26)15-9-11-29-12-10-15/h1-8,15-17H,9-14H2,(H,27,28)
InChIKeyOZPAPOBUVKOMJP-UHFFFAOYSA-N
XLogP5.24
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
CID 156877256
4-[5-fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid
CID 156878993
4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid
CID 156877604
3-[1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
CID 156877215
3-[1-(3-chloro-4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-(trifluoromethyl)cyclobutane-1-carboxylic acid
CID 156877293
bis(3-[[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]methyl]cyclobutane-1-carboxylic acid);bis(3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methylcyclobutane-1-carboxylic acid)
CID 160800671
3-fluoro-5-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878299
6-[5-(4-fluorophenyl)-6-(8-oxabicyclo[3.2.1]octan-3-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid
CID 146486252
4-[6-fluoro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156878251
2-[6-chloro-1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 175876417
4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
CID 146521986
ethane;4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]-3-methylbenzoic acid
CID 156878639

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid (CID 156877143) is 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3ccccc23)C1.
What is the InChIKey of 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid?
The InChIKey is OZPAPOBUVKOMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO3/c25-18-5-7-19(8-6-18)26-21-4-2-1-3-20(21)22(16-13-17(14-16)24(27)28)23(26)15-9-11-29-12-10-15/h1-8,15-17H,9-14H2,(H,27,28).
What are the key properties of 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid?
3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid has a molecular weight of 393.46 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 156877143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).