methyl 2-(4-bromo-2-fluorophenyl)-4-phenylindazole-6-carboxylate

C21H14BrFN2O2 — CID 155325122

IUPACmethyl 2-(4-bromo-2-fluorophenyl)-4-phenylindazole-6-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c2cn(-c3ccc(Br)cc3F)nc2c1
InChIInChI=1S/C21H14BrFN2O2/c1-27-21(26)14-9-16(13-5-3-2-4-6-13)17-12-25(24-19(17)10-14)20-8-7-15(22)11-18(20)23/h2-12H,1H3
InChIKeyMUZSOKBMSWYEHR-UHFFFAOYSA-N
MW425.26 g/mol
LogP5.38
Rot. Bonds3

About methyl 2-(4-bromo-2-fluorophenyl)-4-phenylindazole-6-carboxylate

methyl 2-(4-bromo-2-fluorophenyl)-4-phenylindazole-6-carboxylate (PubChem CID 155325122) has the molecular formula C21H14BrFN2O2 and a molecular weight of 425.26 g/mol. Its IUPAC name is methyl 2-(4-bromo-2-fluorophenyl)-4-phenylindazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-bromo-2-fluorophenyl)-4-phenylindazole-6-carboxylate
PubChem CID155325122
Molecular FormulaC21H14BrFN2O2
Molecular Weight425.26 g/mol
Exact Mass424.02
IUPAC Namemethyl 2-(4-bromo-2-fluorophenyl)-4-phenylindazole-6-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c2cn(-c3ccc(Br)cc3F)nc2c1
InChIInChI=1S/C21H14BrFN2O2/c1-27-21(26)14-9-16(13-5-3-2-4-6-13)17-12-25(24-19(17)10-14)20-8-7-15(22)11-18(20)23/h2-12H,1H3
InChIKeyMUZSOKBMSWYEHR-UHFFFAOYSA-N
XLogP5.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.26
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromo-2-fluorophenyl)-4-phenylindazole-6-carboxylate?
The IUPAC name of methyl 2-(4-bromo-2-fluorophenyl)-4-phenylindazole-6-carboxylate (CID 155325122) is methyl 2-(4-bromo-2-fluorophenyl)-4-phenylindazole-6-carboxylate.
What is the SMILES notation for methyl 2-(4-bromo-2-fluorophenyl)-4-phenylindazole-6-carboxylate?
The canonical SMILES for methyl 2-(4-bromo-2-fluorophenyl)-4-phenylindazole-6-carboxylate is COC(=O)c1cc(-c2ccccc2)c2cn(-c3ccc(Br)cc3F)nc2c1.
What is the InChIKey of methyl 2-(4-bromo-2-fluorophenyl)-4-phenylindazole-6-carboxylate?
The InChIKey is MUZSOKBMSWYEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrFN2O2/c1-27-21(26)14-9-16(13-5-3-2-4-6-13)17-12-25(24-19(17)10-14)20-8-7-15(22)11-18(20)23/h2-12H,1H3.
What are the key properties of methyl 2-(4-bromo-2-fluorophenyl)-4-phenylindazole-6-carboxylate?
methyl 2-(4-bromo-2-fluorophenyl)-4-phenylindazole-6-carboxylate has a molecular weight of 425.26 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromo-2-fluorophenyl)-4-phenylindazole-6-carboxylate is sourced from PubChem (CID 155325122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).