4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde

C22H17F6NO2S — CID 72793432

About 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde

4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde (PubChem CID 72793432) has the molecular formula C22H17F6NO2S and a molecular weight of 473.44 g/mol. Its IUPAC name is 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
• PubChem CID: 72793432
• Molecular Formula: C22H17F6NO2S
• Molecular Weight: 473.44 g/mol
• Exact Mass: 473.09
• IUPAC Name: 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
• SMILES: COc1ccc2c(c1)c(C1=C(c3cc(C=O)sc3C)C(F)(F)C(F)(F)C1(F)F)c(C)n2C
• InChI: InChI=1S/C22H17F6NO2S/c1-10-17(15-7-12(31-4)5-6-16(15)29(10)3)19-18(14-8-13(9-30)32-11(14)2)20(23,24)22(27,28)21(19,25)26/h5-9H,1-4H3
• InChIKey: VCCUPMLSWVZUPY-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 31.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.44
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?

The IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde (CID 72793432) is 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde.

What is the SMILES notation for 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?

The canonical SMILES for 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde is COc1ccc2c(c1)c(C1=C(c3cc(C=O)sc3C)C(F)(F)C(F)(F)C1(F)F)c(C)n2C.

What is the InChIKey of 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?

The InChIKey is VCCUPMLSWVZUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6NO2S/c1-10-17(15-7-12(31-4)5-6-16(15)29(10)3)19-18(14-8-13(9-30)32-11(14)2)20(23,24)22(27,28)21(19,25)26/h5-9H,1-4H3.

What are the key properties of 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?

4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde has a molecular weight of 473.44 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde is sourced from PubChem (CID 72793432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).