4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid

C25H22FNO3 — CID 156878493

IUPAC4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid
SMILESCc1cc(-n2c(C(C)C)c(-c3ccc(C(=O)O)cc3)c3c(O)cccc32)ccc1F
InChIInChI=1S/C25H22FNO3/c1-14(2)24-22(16-7-9-17(10-8-16)25(29)30)23-20(5-4-6-21(23)28)27(24)18-11-12-19(26)15(3)13-18/h4-14,28H,1-3H3,(H,29,30)
InChIKeyHKHRKGACPMQLLL-UHFFFAOYSA-N
MW403.45 g/mol
LogP6.27
Rot. Bonds4

About 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid

4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid (PubChem CID 156878493) has the molecular formula C25H22FNO3 and a molecular weight of 403.45 g/mol. Its IUPAC name is 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid
PubChem CID156878493
Molecular FormulaC25H22FNO3
Molecular Weight403.45 g/mol
Exact Mass403.16
IUPAC Name4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid
SMILESCc1cc(-n2c(C(C)C)c(-c3ccc(C(=O)O)cc3)c3c(O)cccc32)ccc1F
InChIInChI=1S/C25H22FNO3/c1-14(2)24-22(16-7-9-17(10-8-16)25(29)30)23-20(5-4-6-21(23)28)27(24)18-11-12-19(26)15(3)13-18/h4-14,28H,1-3H3,(H,29,30)
InChIKeyHKHRKGACPMQLLL-UHFFFAOYSA-N
XLogP6.27
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.45
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[6-chloro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(1-hydroxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878697
3-fluoro-4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-4-yl)indol-3-yl]benzoic acid
CID 156879214
4-[1-(4-fluorophenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]sulfonylbenzoic acid
CID 166559016
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[2-methyl-4-(methylcarbamoyloxy)butan-2-yl]indol-3-yl]benzoic acid
CID 166780191
4-[2-(3-ethyloxetan-3-yl)-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879188
4-[2-(1,1-difluoro-2-methoxyethyl)-1-(4-fluorophenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156879203
4-[2-[1-(diethylcarbamoyloxy)-2-methylpropan-2-yl]-5-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxyindol-3-yl]benzoic acid
CID 156878305
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-[1-(methoxymethyl)cyclopentyl]indol-3-yl]benzoic acid
CID 156878644
4-[6-fluoro-1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-(oxan-3-yl)indol-3-yl]benzoic acid
CID 156878760
4-[4-amino-6-fluoro-1-(4-fluoro-3-methylphenyl)-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878338
4-[6-fluoro-1-(3-fluoro-4-methylphenyl)-4-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
CID 156878475
(E)-3-[6-fluoro-1-(4-fluoro-3-methylphenyl)-5-hydroxy-2-propan-2-ylindol-3-yl]prop-2-enoic acid
CID 156877388

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid (CID 156878493) is 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid is Cc1cc(-n2c(C(C)C)c(-c3ccc(C(=O)O)cc3)c3c(O)cccc32)ccc1F.
What is the InChIKey of 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid?
The InChIKey is HKHRKGACPMQLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FNO3/c1-14(2)24-22(16-7-9-17(10-8-16)25(29)30)23-20(5-4-6-21(23)28)27(24)18-11-12-19(26)15(3)13-18/h4-14,28H,1-3H3,(H,29,30).
What are the key properties of 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid?
4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid has a molecular weight of 403.45 g/mol, XLogP of 6.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluoro-3-methylphenyl)-4-hydroxy-2-propan-2-ylindol-3-yl]benzoic acid is sourced from PubChem (CID 156878493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).