5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-methoxy-1-(oxan-2-yl)indazole

C21H22ClFN2O3 — CID 135298198

IUPAC5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-methoxy-1-(oxan-2-yl)indazole
SMILESCOc1nn(C2CCCCO2)c2ccc(OC(C)c3ccc(F)cc3Cl)cc12
InChIInChI=1S/C21H22ClFN2O3/c1-13(16-8-6-14(23)11-18(16)22)28-15-7-9-19-17(12-15)21(26-2)24-25(19)20-5-3-4-10-27-20/h6-9,11-13,20H,3-5,10H2,1-2H3
InChIKeyGFZKBZMYYBRYFD-UHFFFAOYSA-N
MW404.87 g/mol
LogP5.68
Rot. Bonds5

About 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-methoxy-1-(oxan-2-yl)indazole

5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-methoxy-1-(oxan-2-yl)indazole (PubChem CID 135298198) has the molecular formula C21H22ClFN2O3 and a molecular weight of 404.87 g/mol. Its IUPAC name is 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-methoxy-1-(oxan-2-yl)indazole.

Molecular Properties

Compound Name5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-methoxy-1-(oxan-2-yl)indazole
PubChem CID135298198
Molecular FormulaC21H22ClFN2O3
Molecular Weight404.87 g/mol
Exact Mass404.13
IUPAC Name5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-methoxy-1-(oxan-2-yl)indazole
SMILESCOc1nn(C2CCCCO2)c2ccc(OC(C)c3ccc(F)cc3Cl)cc12
InChIInChI=1S/C21H22ClFN2O3/c1-13(16-8-6-14(23)11-18(16)22)28-15-7-9-19-17(12-15)21(26-2)24-25(19)20-5-3-4-10-27-20/h6-9,11-13,20H,3-5,10H2,1-2H3
InChIKeyGFZKBZMYYBRYFD-UHFFFAOYSA-N
XLogP5.68
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.87
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-methoxy-1-(oxan-2-yl)indazole?
The IUPAC name of 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-methoxy-1-(oxan-2-yl)indazole (CID 135298198) is 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-methoxy-1-(oxan-2-yl)indazole.
What is the SMILES notation for 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-methoxy-1-(oxan-2-yl)indazole?
The canonical SMILES for 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-methoxy-1-(oxan-2-yl)indazole is COc1nn(C2CCCCO2)c2ccc(OC(C)c3ccc(F)cc3Cl)cc12.
What is the InChIKey of 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-methoxy-1-(oxan-2-yl)indazole?
The InChIKey is GFZKBZMYYBRYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN2O3/c1-13(16-8-6-14(23)11-18(16)22)28-15-7-9-19-17(12-15)21(26-2)24-25(19)20-5-3-4-10-27-20/h6-9,11-13,20H,3-5,10H2,1-2H3.
What are the key properties of 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-methoxy-1-(oxan-2-yl)indazole?
5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-methoxy-1-(oxan-2-yl)indazole has a molecular weight of 404.87 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-chloro-4-fluorophenyl)ethoxy]-3-methoxy-1-(oxan-2-yl)indazole is sourced from PubChem (CID 135298198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).