1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride

C23H23ClFN3OS — CID 69053584

IUPAC1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride
SMILESCSc1ccc(C(Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)C(C)N)cc1.Cl
InChIInChI=1S/C23H22FN3OS.ClH/c1-15(25)23(16-3-10-21(29-2)11-4-16)28-20-9-12-22-17(13-20)14-26-27(22)19-7-5-18(24)6-8-19;/h3-15,23H,25H2,1-2H3;1H
InChIKeyXTTKHZIQFVEDHJ-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.78
Rot. Bonds6

About 1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride

1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride (PubChem CID 69053584) has the molecular formula C23H23ClFN3OS and a molecular weight of 443.98 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride
PubChem CID69053584
Molecular FormulaC23H23ClFN3OS
Molecular Weight443.98 g/mol
Exact Mass443.12
IUPAC Name1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride
SMILESCSc1ccc(C(Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)C(C)N)cc1.Cl
InChIInChI=1S/C23H22FN3OS.ClH/c1-15(25)23(16-3-10-21(29-2)11-4-16)28-20-9-12-22-17(13-20)14-26-27(22)19-7-5-18(24)6-8-19;/h3-15,23H,25H2,1-2H3;1H
InChIKeyXTTKHZIQFVEDHJ-UHFFFAOYSA-N
XLogP5.78
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride?
The IUPAC name of 1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride (CID 69053584) is 1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride.
What is the SMILES notation for 1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride?
The canonical SMILES for 1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride is CSc1ccc(C(Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)C(C)N)cc1.Cl.
What is the InChIKey of 1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride?
The InChIKey is XTTKHZIQFVEDHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3OS.ClH/c1-15(25)23(16-3-10-21(29-2)11-4-16)28-20-9-12-22-17(13-20)14-26-27(22)19-7-5-18(24)6-8-19;/h3-15,23H,25H2,1-2H3;1H.
What are the key properties of 1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride?
1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride has a molecular weight of 443.98 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-(4-methylsulfanylphenyl)propan-2-amine;hydrochloride is sourced from PubChem (CID 69053584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).