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

C27H30FNO4 — CID 156878562

IUPAC4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CCC(C(=O)O)CC3)c3c(O)cccc32)ccc1F
InChIInChI=1S/C27H30FNO4/c1-16-15-20(9-10-21(16)28)29-22-3-2-4-23(30)25(22)24(26(29)18-11-13-33-14-12-18)17-5-7-19(8-6-17)27(31)32/h2-4,9-10,15,17-19,30H,5-8,11-14H2,1H3,(H,31,32)
InChIKeyIGPRNXITVGFBCF-UHFFFAOYSA-N
MW451.54 g/mol
LogP6.04
Rot. Bonds4

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

4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid (PubChem CID 156878562) has the molecular formula C27H30FNO4 and a molecular weight of 451.54 g/mol. Its IUPAC name is 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid
PubChem CID156878562
Molecular FormulaC27H30FNO4
Molecular Weight451.54 g/mol
Exact Mass451.22
IUPAC Name4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(-n2c(C3CCOCC3)c(C3CCC(C(=O)O)CC3)c3c(O)cccc32)ccc1F
InChIInChI=1S/C27H30FNO4/c1-16-15-20(9-10-21(16)28)29-22-3-2-4-23(30)25(22)24(26(29)18-11-13-33-14-12-18)17-5-7-19(8-6-17)27(31)32/h2-4,9-10,15,17-19,30H,5-8,11-14H2,1H3,(H,31,32)
InChIKeyIGPRNXITVGFBCF-UHFFFAOYSA-N
XLogP6.04
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-Hydroxyfluvastatin
CID 131750726
4-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid
CID 73055021
3-[4,6-Difluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-1-methylcyclobutane-1-carboxylic acid
CID 156877145
4-[1-(4-Fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid
CID 156877147
3-[4-Fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]cyclobutane-1-carboxylic acid
CID 156877157
Synthesis of 4-(1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)-1H-indol-3-yl)benzoic acid (164)
CID 156877184
4-[1-(4-Fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]-3-methylbenzoic acid
CID 156877398
3-[1-(4-Fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid
CID 156877481
6-[1-(4-Fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid
CID 156877532
2-Fluoro-6-[1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid
CID 156877542
6-[1-(4-Fluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid
CID 156877600
6-[1-(3,4-Difluorophenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]spiro[3.3]heptane-2-carboxylic acid
CID 169303412

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid (CID 156878562) is 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid is Cc1cc(-n2c(C3CCOCC3)c(C3CCC(C(=O)O)CC3)c3c(O)cccc32)ccc1F.
What is the InChIKey of 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid?
The InChIKey is IGPRNXITVGFBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO4/c1-16-15-20(9-10-21(16)28)29-22-3-2-4-23(30)25(22)24(26(29)18-11-13-33-14-12-18)17-5-7-19(8-6-17)27(31)32/h2-4,9-10,15,17-19,30H,5-8,11-14H2,1H3,(H,31,32).
What are the key properties of 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid?
4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid has a molecular weight of 451.54 g/mol, XLogP of 6.04, 4 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)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 156878562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).