2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid

C25H23FN2O2 — CID 174601440

IUPAC2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H23FN2O2/c1-3-25(2,24(29)30)23(17-7-5-4-6-8-17)18-9-14-22-19(15-18)16-27-28(22)21-12-10-20(26)11-13-21/h4-16,23H,3H2,1-2H3,(H,29,30)
InChIKeyVDOJCSXPXXMITK-UHFFFAOYSA-N
MW402.47 g/mol
LogP5.80
Rot. Bonds6

About 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid

2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid (PubChem CID 174601440) has the molecular formula C25H23FN2O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid
PubChem CID174601440
Molecular FormulaC25H23FN2O2
Molecular Weight402.47 g/mol
Exact Mass402.17
IUPAC Name2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C25H23FN2O2/c1-3-25(2,24(29)30)23(17-7-5-4-6-8-17)18-9-14-22-19(15-18)16-27-28(22)21-12-10-20(26)11-13-21/h4-16,23H,3H2,1-2H3,(H,29,30)
InChIKeyVDOJCSXPXXMITK-UHFFFAOYSA-N
XLogP5.80
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.47
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid?
The IUPAC name of 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid (CID 174601440) is 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid is CCC(C)(C(=O)O)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid?
The InChIKey is VDOJCSXPXXMITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O2/c1-3-25(2,24(29)30)23(17-7-5-4-6-8-17)18-9-14-22-19(15-18)16-27-28(22)21-12-10-20(26)11-13-21/h4-16,23H,3H2,1-2H3,(H,29,30).
What are the key properties of 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid?
2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid has a molecular weight of 402.47 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)indazol-5-yl]-phenylmethyl]-2-methylbutanoic acid is sourced from PubChem (CID 174601440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).