4-(dimethylamino)-1-[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]butan-1-one

C23H28FN3O2 — CID 153051794

IUPAC4-(dimethylamino)-1-[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]butan-1-one
SMILESCC(C)Cn1ncc2cc(Oc3ccc(F)cc3)c(C(=O)CCCN(C)C)cc21
InChIInChI=1S/C23H28FN3O2/c1-16(2)15-27-21-13-20(22(28)6-5-11-26(3)4)23(12-17(21)14-25-27)29-19-9-7-18(24)8-10-19/h7-10,12-14,16H,5-6,11,15H2,1-4H3
InChIKeyVHRZYEJROACVLR-UHFFFAOYSA-N
MW397.49 g/mol
LogP5.15
Rot. Bonds9

About 4-(dimethylamino)-1-[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]butan-1-one

4-(dimethylamino)-1-[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]butan-1-one (PubChem CID 153051794) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]butan-1-one.

Molecular Properties

Compound Name4-(dimethylamino)-1-[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]butan-1-one
PubChem CID153051794
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name4-(dimethylamino)-1-[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]butan-1-one
SMILESCC(C)Cn1ncc2cc(Oc3ccc(F)cc3)c(C(=O)CCCN(C)C)cc21
InChIInChI=1S/C23H28FN3O2/c1-16(2)15-27-21-13-20(22(28)6-5-11-26(3)4)23(12-17(21)14-25-27)29-19-9-7-18(24)8-10-19/h7-10,12-14,16H,5-6,11,15H2,1-4H3
InChIKeyVHRZYEJROACVLR-UHFFFAOYSA-N
XLogP5.15
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]butan-1-one?
The IUPAC name of 4-(dimethylamino)-1-[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]butan-1-one (CID 153051794) is 4-(dimethylamino)-1-[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]butan-1-one.
What is the SMILES notation for 4-(dimethylamino)-1-[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]butan-1-one?
The canonical SMILES for 4-(dimethylamino)-1-[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]butan-1-one is CC(C)Cn1ncc2cc(Oc3ccc(F)cc3)c(C(=O)CCCN(C)C)cc21.
What is the InChIKey of 4-(dimethylamino)-1-[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]butan-1-one?
The InChIKey is VHRZYEJROACVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-16(2)15-27-21-13-20(22(28)6-5-11-26(3)4)23(12-17(21)14-25-27)29-19-9-7-18(24)8-10-19/h7-10,12-14,16H,5-6,11,15H2,1-4H3.
What are the key properties of 4-(dimethylamino)-1-[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]butan-1-one?
4-(dimethylamino)-1-[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]butan-1-one has a molecular weight of 397.49 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[5-(4-fluorophenoxy)-1-(2-methylpropyl)indazol-6-yl]butan-1-one is sourced from PubChem (CID 153051794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).