4-[1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid

C26H24FNO4 — CID 156877184

IUPAC4-[1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc(O)ccc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H24FNO4/c1-26(2,15-32-3)24-23(16-4-6-17(7-5-16)25(30)31)21-14-20(29)12-13-22(21)28(24)19-10-8-18(27)9-11-19/h4-14,29H,15H2,1-3H3,(H,30,31)
InChIKeyHQXYJXKJRQQFQE-UHFFFAOYSA-N
MW433.48 g/mol
LogP5.76
Rot. Bonds6

About 4-[1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid

4-[1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid (PubChem CID 156877184) has the molecular formula C26H24FNO4 and a molecular weight of 433.48 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
PubChem CID156877184
Molecular FormulaC26H24FNO4
Molecular Weight433.48 g/mol
Exact Mass433.17
IUPAC Name4-[1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid
SMILESCOCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc(O)ccc2n1-c1ccc(F)cc1
InChIInChI=1S/C26H24FNO4/c1-26(2,15-32-3)24-23(16-4-6-17(7-5-16)25(30)31)21-14-20(29)12-13-22(21)28(24)19-10-8-18(27)9-11-19/h4-14,29H,15H2,1-3H3,(H,30,31)
InChIKeyHQXYJXKJRQQFQE-UHFFFAOYSA-N
XLogP5.76
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.48
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid (CID 156877184) is 4-[1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid is COCC(C)(C)c1c(-c2ccc(C(=O)O)cc2)c2cc(O)ccc2n1-c1ccc(F)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid?
The InChIKey is HQXYJXKJRQQFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FNO4/c1-26(2,15-32-3)24-23(16-4-6-17(7-5-16)25(30)31)21-14-20(29)12-13-22(21)28(24)19-10-8-18(27)9-11-19/h4-14,29H,15H2,1-3H3,(H,30,31).
What are the key properties of 4-[1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid?
4-[1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid has a molecular weight of 433.48 g/mol, XLogP of 5.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-5-hydroxy-2-(1-methoxy-2-methylpropan-2-yl)indol-3-yl]benzoic acid is sourced from PubChem (CID 156877184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).