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

C22H16F6N2OS — CID 87585328

IUPAC4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methylthiophene-2-carbonitrile
SMILESCOc1c(C#N)sc(C)c1C1=C(c2c(C)n(C)c3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C22H16F6N2OS/c1-10-15(12-7-5-6-8-13(12)30(10)3)17-18(21(25,26)22(27,28)20(17,23)24)16-11(2)32-14(9-29)19(16)31-4/h5-8H,1-4H3
InChIKeySTBZQAFOZVRIAR-UHFFFAOYSA-N
MW470.44 g/mol
LogP6.57
Rot. Bonds3

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

4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methylthiophene-2-carbonitrile (PubChem CID 87585328) has the molecular formula C22H16F6N2OS and a molecular weight of 470.44 g/mol. Its IUPAC name is 4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methylthiophene-2-carbonitrile.

Molecular Properties

Compound Name4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methylthiophene-2-carbonitrile
PubChem CID87585328
Molecular FormulaC22H16F6N2OS
Molecular Weight470.44 g/mol
Exact Mass470.09
IUPAC Name4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methylthiophene-2-carbonitrile
SMILESCOc1c(C#N)sc(C)c1C1=C(c2c(C)n(C)c3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C22H16F6N2OS/c1-10-15(12-7-5-6-8-13(12)30(10)3)17-18(21(25,26)22(27,28)20(17,23)24)16-11(2)32-14(9-29)19(16)31-4/h5-8H,1-4H3
InChIKeySTBZQAFOZVRIAR-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'}

Analyze 4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methylthiophene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-Methoxyphenyl)-1-methyl-3-(2-thiophen-3-ylethynyl)indole
CID 24818819
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
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
Benzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride
CID 139122278
3-[2-[2,4-dimethyl-5-[(1E,3E)-4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
CID 20776478
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
4-[3,3,4,4,5,5-Hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-3,5-dimethylthiophene-2-carbonitrile
CID 60198874
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
3-[2-[2,4-Dimethyl-5-[4-(4-methylphenyl)buta-1,3-dienyl]thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
CID 73708385
6-[6-Fluoro-5-methoxy-2-(thiophen-3-yl)indol-1-ylmethyl]pyridine-2-carbonitrile
CID 86707938

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]-3-methoxy-5-methylthiophene-2-carbonitrile?
The IUPAC name of 4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methylthiophene-2-carbonitrile (CID 87585328) is 4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methylthiophene-2-carbonitrile.
What is the SMILES notation for 4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methylthiophene-2-carbonitrile?
The canonical SMILES for 4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methylthiophene-2-carbonitrile is COc1c(C#N)sc(C)c1C1=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]-3-methoxy-5-methylthiophene-2-carbonitrile?
The InChIKey is STBZQAFOZVRIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F6N2OS/c1-10-15(12-7-5-6-8-13(12)30(10)3)17-18(21(25,26)22(27,28)20(17,23)24)16-11(2)32-14(9-29)19(16)31-4/h5-8H,1-4H3.
What are the key properties of 4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methylthiophene-2-carbonitrile?
4-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-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-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3-methoxy-5-methylthiophene-2-carbonitrile is sourced from PubChem (CID 87585328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).