4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde

C21H15F6NOS — CID 102360307

IUPAC4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1C1=C(c2c(C)n(C)c3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C21H15F6NOS/c1-10-16(13-6-4-5-7-15(13)28(10)3)18-17(14-8-12(9-29)30-11(14)2)19(22,23)21(26,27)20(18,24)25/h4-9H,1-3H3
InChIKeyQEYVNJPTHKUEAG-UHFFFAOYSA-N
MW443.41 g/mol
LogP6.50
Rot. Bonds3

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

4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde (PubChem CID 102360307) has the molecular formula C21H15F6NOS and a molecular weight of 443.41 g/mol. Its IUPAC name is 4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde.

Molecular Properties

Compound Name4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
PubChem CID102360307
Molecular FormulaC21H15F6NOS
Molecular Weight443.41 g/mol
Exact Mass443.08
IUPAC Name4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde
SMILESCc1sc(C=O)cc1C1=C(c2c(C)n(C)c3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C21H15F6NOS/c1-10-16(13-6-4-5-7-15(13)28(10)3)18-17(14-8-12(9-29)30-11(14)2)19(22,23)21(26,27)20(18,24)25/h4-9H,1-3H3
InChIKeyQEYVNJPTHKUEAG-UHFFFAOYSA-N
XLogP6.50
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.41
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The IUPAC name of 4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde (CID 102360307) is 4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde.
What is the SMILES notation for 4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The canonical SMILES for 4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde is Cc1sc(C=O)cc1C1=C(c2c(C)n(C)c3ccccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
The InChIKey is QEYVNJPTHKUEAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F6NOS/c1-10-16(13-6-4-5-7-15(13)28(10)3)18-17(14-8-12(9-29)30-11(14)2)19(22,23)21(26,27)20(18,24)25/h4-9H,1-3H3.
What are the key properties of 4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde?
4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde has a molecular weight of 443.41 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophene-2-carbaldehyde is sourced from PubChem (CID 102360307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).