3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]butanoic acid

C25H23FN2O3 — CID 90142870

IUPAC3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OCc2ccc3cn(Cc4ccc(F)cc4)nc3c2)cc1
InChIInChI=1S/C25H23FN2O3/c1-17(12-25(29)30)20-6-10-23(11-7-20)31-16-19-2-5-21-15-28(27-24(21)13-19)14-18-3-8-22(26)9-4-18/h2-11,13,15,17H,12,14,16H2,1H3,(H,29,30)
InChIKeyVLJNHMUYPGGILO-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.38
Rot. Bonds8

About 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]butanoic acid

3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]butanoic acid (PubChem CID 90142870) has the molecular formula C25H23FN2O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]butanoic acid
PubChem CID90142870
Molecular FormulaC25H23FN2O3
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(OCc2ccc3cn(Cc4ccc(F)cc4)nc3c2)cc1
InChIInChI=1S/C25H23FN2O3/c1-17(12-25(29)30)20-6-10-23(11-7-20)31-16-19-2-5-21-15-28(27-24(21)13-19)14-18-3-8-22(26)9-4-18/h2-11,13,15,17H,12,14,16H2,1H3,(H,29,30)
InChIKeyVLJNHMUYPGGILO-UHFFFAOYSA-N
XLogP5.38
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]butanoic acid?
The IUPAC name of 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]butanoic acid (CID 90142870) is 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]butanoic acid is CC(CC(=O)O)c1ccc(OCc2ccc3cn(Cc4ccc(F)cc4)nc3c2)cc1.
What is the InChIKey of 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]butanoic acid?
The InChIKey is VLJNHMUYPGGILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3/c1-17(12-25(29)30)20-6-10-23(11-7-20)31-16-19-2-5-21-15-28(27-24(21)13-19)14-18-3-8-22(26)9-4-18/h2-11,13,15,17H,12,14,16H2,1H3,(H,29,30).
What are the key properties of 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]butanoic acid?
3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]butanoic acid has a molecular weight of 418.47 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(4-fluorophenyl)methyl]indazol-6-yl]methoxy]phenyl]butanoic acid is sourced from PubChem (CID 90142870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).