3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbonitrile

C26H18F6N2OS — CID 139615763

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbonitrile
SMILESCOc1ccc2c(c1)c(C1=C(c3c(C)sc4cc(C#N)ccc34)C(F)(F)C(F)(F)C1(F)F)c(C)n2C
InChIInChI=1S/C26H18F6N2OS/c1-12-20(17-10-15(35-4)6-8-18(17)34(12)3)22-23(25(29,30)26(31,32)24(22,27)28)21-13(2)36-19-9-14(11-33)5-7-16(19)21/h5-10H,1-4H3
InChIKeyNJCVLWWHTYOHJM-UHFFFAOYSA-N
MW520.50 g/mol
LogP7.72
Rot. Bonds3

About 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbonitrile

3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbonitrile (PubChem CID 139615763) has the molecular formula C26H18F6N2OS and a molecular weight of 520.50 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbonitrile.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbonitrile
PubChem CID139615763
Molecular FormulaC26H18F6N2OS
Molecular Weight520.50 g/mol
Exact Mass520.10
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbonitrile
SMILESCOc1ccc2c(c1)c(C1=C(c3c(C)sc4cc(C#N)ccc34)C(F)(F)C(F)(F)C1(F)F)c(C)n2C
InChIInChI=1S/C26H18F6N2OS/c1-12-20(17-10-15(35-4)6-8-18(17)34(12)3)22-23(25(29,30)26(31,32)24(22,27)28)21-13(2)36-19-9-14(11-33)5-7-16(19)21/h5-10H,1-4H3
InChIKeyNJCVLWWHTYOHJM-UHFFFAOYSA-N
XLogP7.72
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.50
LogP ≤ 57.72
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 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbonitrile?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbonitrile (CID 139615763) is 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbonitrile.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbonitrile?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbonitrile is COc1ccc2c(c1)c(C1=C(c3c(C)sc4cc(C#N)ccc34)C(F)(F)C(F)(F)C1(F)F)c(C)n2C.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbonitrile?
The InChIKey is NJCVLWWHTYOHJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F6N2OS/c1-12-20(17-10-15(35-4)6-8-18(17)34(12)3)22-23(25(29,30)26(31,32)24(22,27)28)21-13(2)36-19-9-14(11-33)5-7-16(19)21/h5-10H,1-4H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbonitrile?
3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbonitrile has a molecular weight of 520.50 g/mol, XLogP of 7.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbonitrile is sourced from PubChem (CID 139615763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).