3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-1-thiophen-2-ylpropan-1-one

C28H23FN2OS — CID 24937097

IUPAC3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-1-thiophen-2-ylpropan-1-one
SMILESCC(C)(C(=O)c1cccs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C28H23FN2OS/c1-28(2,27(32)25-9-6-16-33-25)26(19-7-4-3-5-8-19)20-10-15-24-21(17-20)18-30-31(24)23-13-11-22(29)12-14-23/h3-18,26H,1-2H3
InChIKeyXMBOBVPPCBLQIV-UHFFFAOYSA-N
MW454.57 g/mol
LogP7.27
Rot. Bonds6

About 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-1-thiophen-2-ylpropan-1-one

3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-1-thiophen-2-ylpropan-1-one (PubChem CID 24937097) has the molecular formula C28H23FN2OS and a molecular weight of 454.57 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-1-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-1-thiophen-2-ylpropan-1-one
PubChem CID24937097
Molecular FormulaC28H23FN2OS
Molecular Weight454.57 g/mol
Exact Mass454.15
IUPAC Name3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-1-thiophen-2-ylpropan-1-one
SMILESCC(C)(C(=O)c1cccs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIInChI=1S/C28H23FN2OS/c1-28(2,27(32)25-9-6-16-33-25)26(19-7-4-3-5-8-19)20-10-15-24-21(17-20)18-30-31(24)23-13-11-22(29)12-14-23/h3-18,26H,1-2H3
InChIKeyXMBOBVPPCBLQIV-UHFFFAOYSA-N
XLogP7.27
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.57
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-1-thiophen-2-ylpropan-1-one?
The IUPAC name of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-1-thiophen-2-ylpropan-1-one (CID 24937097) is 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-1-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-1-thiophen-2-ylpropan-1-one?
The canonical SMILES for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-1-thiophen-2-ylpropan-1-one is CC(C)(C(=O)c1cccs1)C(c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1.
What is the InChIKey of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-1-thiophen-2-ylpropan-1-one?
The InChIKey is XMBOBVPPCBLQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2OS/c1-28(2,27(32)25-9-6-16-33-25)26(19-7-4-3-5-8-19)20-10-15-24-21(17-20)18-30-31(24)23-13-11-22(29)12-14-23/h3-18,26H,1-2H3.
What are the key properties of 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-1-thiophen-2-ylpropan-1-one?
3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-1-thiophen-2-ylpropan-1-one has a molecular weight of 454.57 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)indazol-5-yl]-2,2-dimethyl-3-phenyl-1-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 24937097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).