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

C22H16F6N2OS — CID 72793434

IUPAC4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbonitrile
SMILESCOc1ccc2c(c1)c(C1=C(c3cc(C#N)sc3C)C(F)(F)C(F)(F)C1(F)F)c(C)n2C
InChIInChI=1S/C22H16F6N2OS/c1-10-17(15-7-12(31-4)5-6-16(15)30(10)3)19-18(14-8-13(9-29)32-11(14)2)20(23,24)22(27,28)21(19,25)26/h5-8H,1-4H3
InChIKeyCOEXKFKUTQLQBZ-UHFFFAOYSA-N
MW470.44 g/mol
LogP6.57
Rot. Bonds3

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

4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbonitrile (PubChem CID 72793434) has the molecular formula C22H16F6N2OS and a molecular weight of 470.44 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-carbonitrile.

Molecular Properties

Compound Name4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbonitrile
PubChem CID72793434
Molecular FormulaC22H16F6N2OS
Molecular Weight470.44 g/mol
Exact Mass470.09
IUPAC Name4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbonitrile
SMILESCOc1ccc2c(c1)c(C1=C(c3cc(C#N)sc3C)C(F)(F)C(F)(F)C1(F)F)c(C)n2C
InChIInChI=1S/C22H16F6N2OS/c1-10-17(15-7-12(31-4)5-6-16(15)30(10)3)19-18(14-8-13(9-29)32-11(14)2)20(23,24)22(27,28)21(19,25)26/h5-8H,1-4H3
InChIKeyCOEXKFKUTQLQBZ-UHFFFAOYSA-N
XLogP6.57
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.44
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole
CID 24818819
5-methoxy-3-[1-(thiophen-2-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-1H-indole
CID 155517238
(1-Benzyl-5-methoxy-2-methyl-1H-indol-3-yl)acetonitrile
CID 244153
8-Methoxy-11-methyl-6,11-dihydro-5-thia-11-aza-benzo[a]fluorene
CID 44411728
4-[2-(1,2-Dimethyl-5-methoxy-1H-indole-3-yl)-3,3,4,4,5,5-hexafluoro-1-cyclopentenyl]-5-methylthiophene-2-carbaldehyde
CID 72793432
1,2-Dimethyl-3-(2,3,3,4,4,5,5-heptafluoro-1-cyclopentenyl)-5-methoxy-1H-indole
CID 102360310
4-[3,3,4,4,5,5-Hexafluoro-2-[5-(3-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile
CID 102050411
4-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,5-dimethylpyrrole-2-carbonitrile
CID 102084911
2-[5-[5-(4-Fluorophenyl)-1-(4-methoxyphenyl)pyrrol-2-yl]thiophen-2-yl]ethene-1,1,2-tricarbonitrile
CID 102462535
1,2-Dimethyl-3-[2-[2-methyl-5-(3-methoxyphenyl)-3-thienyl]-3,3,4,4,5,5-hexafluoro-1-cyclopentenyl]-1H-indole
CID 102496346
3-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-1,2-dimethylindole
CID 102496348
3-[3,3,4,4,5,5-Hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
CID 102531509

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-carbonitrile?
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-carbonitrile (CID 72793434) is 4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbonitrile.
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-carbonitrile?
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-carbonitrile is COc1ccc2c(c1)c(C1=C(c3cc(C#N)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-carbonitrile?
The InChIKey is COEXKFKUTQLQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N2OS/c1-10-17(15-7-12(31-4)5-6-16(15)30(10)3)19-18(14-8-13(9-29)32-11(14)2)20(23,24)22(27,28)21(19,25)26/h5-8H,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-carbonitrile?
4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophene-2-carbonitrile has a molecular weight of 470.44 g/mol, XLogP of 6.57, 3 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-carbonitrile is sourced from PubChem (CID 72793434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).