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

C26H27F2NO3 — CID 156878993

IUPAC4-[5-fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3ccc(F)cc23)CC1
InChIInChI=1S/C26H27F2NO3/c27-19-5-8-21(9-6-19)29-23-10-7-20(28)15-22(23)24(25(29)17-11-13-32-14-12-17)16-1-3-18(4-2-16)26(30)31/h5-10,15-18H,1-4,11-14H2,(H,30,31)
InChIKeyDLYBHMIURZVDBA-UHFFFAOYSA-N
MW439.50 g/mol
LogP6.16
Rot. Bonds4

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

4-[5-fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 156878993) has the molecular formula C26H27F2NO3 and a molecular weight of 439.50 g/mol. Its IUPAC name is 4-[5-fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid
PubChem CID156878993
Molecular FormulaC26H27F2NO3
Molecular Weight439.50 g/mol
Exact Mass439.20
IUPAC Name4-[5-fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3ccc(F)cc23)CC1
InChIInChI=1S/C26H27F2NO3/c27-19-5-8-21(9-6-19)29-23-10-7-20(28)15-22(23)24(25(29)17-11-13-32-14-12-17)16-1-3-18(4-2-16)26(30)31/h5-10,15-18H,1-4,11-14H2,(H,30,31)
InChIKeyDLYBHMIURZVDBA-UHFFFAOYSA-N
XLogP6.16
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.50
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-hydroxy-2-(oxan-4-yl)-1-phenylindol-3-yl]cyclohexane-1-carboxylic acid
CID 156877604
3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclobutane-1-carboxylic acid
CID 156877143
4-[5-(4-fluoro-3-methylphenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
CID 146521986
4-[1-(4-fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclohexane-1-carboxylic acid
CID 166779776
3-[1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]-1-methylcyclobutane-1-carboxylic acid
CID 156877256
bis(6-[5-(3-chloro-4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]spiro[3.3]heptane-2-carboxylic acid);4-[5-(3,4-difluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]cyclohexane-1-carboxylic acid
CID 162198492
4-[5-fluoro-3-(4-fluoro-3-methoxyphenyl)-2-(oxan-4-yl)indol-1-yl]benzoic acid
CID 168755170
4-[[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-(oxan-4-yl)indol-3-yl]methyl]cyclohexane-1-carboxylic acid
CID 156877583
3-[5-(4-fluorophenyl)-6-(oxan-4-yl)-1H-pyrrolo[2,3-f]indazol-7-yl]-1-methoxycyclobutane-1-carboxylic acid
CID 168755013
3-[5-fluoro-1-(4-fluoro-3-methylphenyl)-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879244
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid (CID 156878993) is 4-[5-fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3ccc(F)cc23)CC1.
What is the InChIKey of 4-[5-fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is DLYBHMIURZVDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO3/c27-19-5-8-21(9-6-19)29-23-10-7-20(28)15-22(23)24(25(29)17-11-13-32-14-12-17)16-1-3-18(4-2-16)26(30)31/h5-10,15-18H,1-4,11-14H2,(H,30,31).
What are the key properties of 4-[5-fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid?
4-[5-fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 439.50 g/mol, XLogP of 6.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-fluoro-1-(4-fluorophenyl)-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 156878993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).