4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohex-3-ene-1-carboxylic acid

C26H26FNO4 — CID 156878934

IUPAC4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cccc(O)c23)CC1
InChIInChI=1S/C26H26FNO4/c27-19-8-10-20(11-9-19)28-21-2-1-3-22(29)24(21)23(25(28)17-12-14-32-15-13-17)16-4-6-18(7-5-16)26(30)31/h1-4,8-11,17-18,29H,5-7,12-15H2,(H,30,31)
InChIKeyXJZFCSJHFOIHPV-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.64
Rot. Bonds4

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

4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 156878934) has the molecular formula C26H26FNO4 and a molecular weight of 435.50 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohex-3-ene-1-carboxylic acid
PubChem CID156878934
Molecular FormulaC26H26FNO4
Molecular Weight435.50 g/mol
Exact Mass435.18
IUPAC Name4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=C(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cccc(O)c23)CC1
InChIInChI=1S/C26H26FNO4/c27-19-8-10-20(11-9-19)28-21-2-1-3-22(29)24(21)23(25(28)17-12-14-32-15-13-17)16-4-6-18(7-5-16)26(30)31/h1-4,8-11,17-18,29H,5-7,12-15H2,(H,30,31)
InChIKeyXJZFCSJHFOIHPV-UHFFFAOYSA-N
XLogP5.64
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]acetic acid
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3-[1-(3-hydroxyphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
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3-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]propanoic acid
CID 73055020
4-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]butanoic acid
CID 73055021
5-[1-[(4-Hydroxy-3-propan-2-ylphenyl)methyl]-2-methylindol-3-yl]pentanoic acid
CID 73055022
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
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Synthesis of 4-(1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)-1H-indol-3-yl)benzoic acid (164)
CID 156877184
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
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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohex-3-ene-1-carboxylic acid (CID 156878934) is 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=C(c2c(C3CCOCC3)n(-c3ccc(F)cc3)c3cccc(O)c23)CC1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XJZFCSJHFOIHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FNO4/c27-19-8-10-20(11-9-19)28-21-2-1-3-22(29)24(21)23(25(28)17-12-14-32-15-13-17)16-4-6-18(7-5-16)26(30)31/h1-4,8-11,17-18,29H,5-7,12-15H2,(H,30,31).
What are the key properties of 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohex-3-ene-1-carboxylic acid?
4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 435.50 g/mol, XLogP of 5.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 156878934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).