3-(5-bromo-2-methoxyphenyl)-6-(2-fluorophenoxy)-1H-indazole

C20H14BrFN2O2 — CID 11189133

IUPAC3-(5-bromo-2-methoxyphenyl)-6-(2-fluorophenoxy)-1H-indazole
SMILESCOc1ccc(Br)cc1-c1n[nH]c2cc(Oc3ccccc3F)ccc12
InChIInChI=1S/C20H14BrFN2O2/c1-25-18-9-6-12(21)10-15(18)20-14-8-7-13(11-17(14)23-24-20)26-19-5-3-2-4-16(19)22/h2-11H,1H3,(H,23,24)
InChIKeyIMXCMCZHQFRUMF-UHFFFAOYSA-N
MW413.25 g/mol
LogP5.93
Rot. Bonds4

About 3-(5-bromo-2-methoxyphenyl)-6-(2-fluorophenoxy)-1H-indazole

3-(5-bromo-2-methoxyphenyl)-6-(2-fluorophenoxy)-1H-indazole (PubChem CID 11189133) has the molecular formula C20H14BrFN2O2 and a molecular weight of 413.25 g/mol. Its IUPAC name is 3-(5-bromo-2-methoxyphenyl)-6-(2-fluorophenoxy)-1H-indazole.

Molecular Properties

Compound Name3-(5-bromo-2-methoxyphenyl)-6-(2-fluorophenoxy)-1H-indazole
PubChem CID11189133
Molecular FormulaC20H14BrFN2O2
Molecular Weight413.25 g/mol
Exact Mass412.02
IUPAC Name3-(5-bromo-2-methoxyphenyl)-6-(2-fluorophenoxy)-1H-indazole
SMILESCOc1ccc(Br)cc1-c1n[nH]c2cc(Oc3ccccc3F)ccc12
InChIInChI=1S/C20H14BrFN2O2/c1-25-18-9-6-12(21)10-15(18)20-14-8-7-13(11-17(14)23-24-20)26-19-5-3-2-4-16(19)22/h2-11H,1H3,(H,23,24)
InChIKeyIMXCMCZHQFRUMF-UHFFFAOYSA-N
XLogP5.93
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.25
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methoxyphenyl)-6-(2-fluorophenoxy)-1H-indazole?
The IUPAC name of 3-(5-bromo-2-methoxyphenyl)-6-(2-fluorophenoxy)-1H-indazole (CID 11189133) is 3-(5-bromo-2-methoxyphenyl)-6-(2-fluorophenoxy)-1H-indazole.
What is the SMILES notation for 3-(5-bromo-2-methoxyphenyl)-6-(2-fluorophenoxy)-1H-indazole?
The canonical SMILES for 3-(5-bromo-2-methoxyphenyl)-6-(2-fluorophenoxy)-1H-indazole is COc1ccc(Br)cc1-c1n[nH]c2cc(Oc3ccccc3F)ccc12.
What is the InChIKey of 3-(5-bromo-2-methoxyphenyl)-6-(2-fluorophenoxy)-1H-indazole?
The InChIKey is IMXCMCZHQFRUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN2O2/c1-25-18-9-6-12(21)10-15(18)20-14-8-7-13(11-17(14)23-24-20)26-19-5-3-2-4-16(19)22/h2-11H,1H3,(H,23,24).
What are the key properties of 3-(5-bromo-2-methoxyphenyl)-6-(2-fluorophenoxy)-1H-indazole?
3-(5-bromo-2-methoxyphenyl)-6-(2-fluorophenoxy)-1H-indazole has a molecular weight of 413.25 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-methoxyphenyl)-6-(2-fluorophenoxy)-1H-indazole is sourced from PubChem (CID 11189133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).