5-(4-fluoro-3-methylphenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazole

C20H18FN3O — CID 146522056

IUPAC5-(4-fluoro-3-methylphenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazole
SMILESCc1cc(-n2c(C3(C)COC3)cc3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C20H18FN3O/c1-12-5-15(3-4-16(12)21)24-18-7-14-9-22-23-17(14)6-13(18)8-19(24)20(2)10-25-11-20/h3-9H,10-11H2,1-2H3,(H,22,23)
InChIKeyLCOBGAIHTBTUPX-UHFFFAOYSA-N
MW335.38 g/mol
LogP4.24
Rot. Bonds2

About 5-(4-fluoro-3-methylphenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazole

5-(4-fluoro-3-methylphenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazole (PubChem CID 146522056) has the molecular formula C20H18FN3O and a molecular weight of 335.38 g/mol. Its IUPAC name is 5-(4-fluoro-3-methylphenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazole.

Molecular Properties

Compound Name5-(4-fluoro-3-methylphenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazole
PubChem CID146522056
Molecular FormulaC20H18FN3O
Molecular Weight335.38 g/mol
Exact Mass335.14
IUPAC Name5-(4-fluoro-3-methylphenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazole
SMILESCc1cc(-n2c(C3(C)COC3)cc3cc4[nH]ncc4cc32)ccc1F
InChIInChI=1S/C20H18FN3O/c1-12-5-15(3-4-16(12)21)24-18-7-14-9-22-23-17(14)6-13(18)8-19(24)20(2)10-25-11-20/h3-9H,10-11H2,1-2H3,(H,22,23)
InChIKeyLCOBGAIHTBTUPX-UHFFFAOYSA-N
XLogP4.24
TPSA42.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-3-methylphenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazole?
The IUPAC name of 5-(4-fluoro-3-methylphenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazole (CID 146522056) is 5-(4-fluoro-3-methylphenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazole.
What is the SMILES notation for 5-(4-fluoro-3-methylphenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazole?
The canonical SMILES for 5-(4-fluoro-3-methylphenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazole is Cc1cc(-n2c(C3(C)COC3)cc3cc4[nH]ncc4cc32)ccc1F.
What is the InChIKey of 5-(4-fluoro-3-methylphenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazole?
The InChIKey is LCOBGAIHTBTUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O/c1-12-5-15(3-4-16(12)21)24-18-7-14-9-22-23-17(14)6-13(18)8-19(24)20(2)10-25-11-20/h3-9H,10-11H2,1-2H3,(H,22,23).
What are the key properties of 5-(4-fluoro-3-methylphenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazole?
5-(4-fluoro-3-methylphenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazole has a molecular weight of 335.38 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-3-methylphenyl)-6-(3-methyloxetan-3-yl)-1H-pyrrolo[2,3-f]indazole is sourced from PubChem (CID 146522056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).