4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxyindazole

C21H16BrFN2O2 — CID 59272975

IUPAC4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxyindazole
SMILESCOc1cc(Br)c2cnn(-c3ccc(OCc4ccccc4)c(F)c3)c2c1
InChIInChI=1S/C21H16BrFN2O2/c1-26-16-10-18(22)17-12-24-25(20(17)11-16)15-7-8-21(19(23)9-15)27-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyXNTLYYKLUQCFCG-UHFFFAOYSA-N
MW427.27 g/mol
LogP5.51
Rot. Bonds5

About 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxyindazole

4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxyindazole (PubChem CID 59272975) has the molecular formula C21H16BrFN2O2 and a molecular weight of 427.27 g/mol. Its IUPAC name is 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxyindazole.

Molecular Properties

Compound Name4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxyindazole
PubChem CID59272975
Molecular FormulaC21H16BrFN2O2
Molecular Weight427.27 g/mol
Exact Mass426.04
IUPAC Name4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxyindazole
SMILESCOc1cc(Br)c2cnn(-c3ccc(OCc4ccccc4)c(F)c3)c2c1
InChIInChI=1S/C21H16BrFN2O2/c1-26-16-10-18(22)17-12-24-25(20(17)11-16)15-7-8-21(19(23)9-15)27-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
InChIKeyXNTLYYKLUQCFCG-UHFFFAOYSA-N
XLogP5.51
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.27
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxyindazole?
The IUPAC name of 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxyindazole (CID 59272975) is 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxyindazole.
What is the SMILES notation for 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxyindazole?
The canonical SMILES for 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxyindazole is COc1cc(Br)c2cnn(-c3ccc(OCc4ccccc4)c(F)c3)c2c1.
What is the InChIKey of 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxyindazole?
The InChIKey is XNTLYYKLUQCFCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFN2O2/c1-26-16-10-18(22)17-12-24-25(20(17)11-16)15-7-8-21(19(23)9-15)27-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3.
What are the key properties of 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxyindazole?
4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxyindazole has a molecular weight of 427.27 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-fluoro-4-phenylmethoxyphenyl)-6-methoxyindazole is sourced from PubChem (CID 59272975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).