2-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methyl-3H-thiophene-2-carbonitrile

C22H18F6N2OS — CID 22936124

IUPAC2-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methyl-3H-thiophene-2-carbonitrile
SMILESCOC1C=C(C)SC1(C#N)C1=C(c2c(C)n(C)c3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C22H18F6N2OS/c1-11-9-15(31-4)19(10-29,32-11)18-17(20(23,24)22(27,28)21(18,25)26)16-12(2)30(3)14-8-6-5-7-13(14)16/h5-9,15H,1-4H3
InChIKeyLBJFPPUZRMTTKU-UHFFFAOYSA-N
MW472.45 g/mol
LogP6.09
Rot. Bonds3

About 2-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methyl-3H-thiophene-2-carbonitrile

2-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methyl-3H-thiophene-2-carbonitrile (PubChem CID 22936124) has the molecular formula C22H18F6N2OS and a molecular weight of 472.45 g/mol. Its IUPAC name is 2-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methyl-3H-thiophene-2-carbonitrile.

Molecular Properties

Compound Name2-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methyl-3H-thiophene-2-carbonitrile
PubChem CID22936124
Molecular FormulaC22H18F6N2OS
Molecular Weight472.45 g/mol
Exact Mass472.10
IUPAC Name2-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methyl-3H-thiophene-2-carbonitrile
SMILESCOC1C=C(C)SC1(C#N)C1=C(c2c(C)n(C)c3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C22H18F6N2OS/c1-11-9-15(31-4)19(10-29,32-11)18-17(20(23,24)22(27,28)21(18,25)26)16-12(2)30(3)14-8-6-5-7-13(14)16/h5-9,15H,1-4H3
InChIKeyLBJFPPUZRMTTKU-UHFFFAOYSA-N
XLogP6.09
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.45
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methyl-3H-thiophene-2-carbonitrile?
The IUPAC name of 2-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methyl-3H-thiophene-2-carbonitrile (CID 22936124) is 2-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methyl-3H-thiophene-2-carbonitrile.
What is the SMILES notation for 2-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methyl-3H-thiophene-2-carbonitrile?
The canonical SMILES for 2-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methyl-3H-thiophene-2-carbonitrile is COC1C=C(C)SC1(C#N)C1=C(c2c(C)n(C)c3ccccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methyl-3H-thiophene-2-carbonitrile?
The InChIKey is LBJFPPUZRMTTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2OS/c1-11-9-15(31-4)19(10-29,32-11)18-17(20(23,24)22(27,28)21(18,25)26)16-12(2)30(3)14-8-6-5-7-13(14)16/h5-9,15H,1-4H3.
What are the key properties of 2-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methyl-3H-thiophene-2-carbonitrile?
2-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methyl-3H-thiophene-2-carbonitrile has a molecular weight of 472.45 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methyl-3H-thiophene-2-carbonitrile is sourced from PubChem (CID 22936124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).