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

C34H27F6NO4S — CID 173355371

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene 1,1-dioxide
SMILESCOc1ccc(C=Cc2ccc3c(c2)S(=O)(=O)C(C)=C3C2=C(c3c(C)n(C)c4ccc(OC)cc34)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C34H27F6NO4S/c1-18-28(25-17-23(45-5)13-15-26(25)41(18)3)30-31(33(37,38)34(39,40)32(30,35)36)29-19(2)46(42,43)27-16-21(10-14-24(27)29)7-6-20-8-11-22(44-4)12-9-20/h6-17H,1-5H3
InChIKeyMNWPNNMXEFOIQC-UHFFFAOYSA-N
MW659.65 g/mol
LogP8.57
Rot. Bonds6

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

3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene 1,1-dioxide (PubChem CID 173355371) has the molecular formula C34H27F6NO4S and a molecular weight of 659.65 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]-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene 1,1-dioxide.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene 1,1-dioxide
PubChem CID173355371
Molecular FormulaC34H27F6NO4S
Molecular Weight659.65 g/mol
Exact Mass659.16
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene 1,1-dioxide
SMILESCOc1ccc(C=Cc2ccc3c(c2)S(=O)(=O)C(C)=C3C2=C(c3c(C)n(C)c4ccc(OC)cc34)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C34H27F6NO4S/c1-18-28(25-17-23(45-5)13-15-26(25)41(18)3)30-31(33(37,38)34(39,40)32(30,35)36)29-19(2)46(42,43)27-16-21(10-14-24(27)29)7-6-20-8-11-22(44-4)12-9-20/h6-17H,1-5H3
InChIKeyMNWPNNMXEFOIQC-UHFFFAOYSA-N
XLogP8.57
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.65
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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]-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene 1,1-dioxide?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene 1,1-dioxide (CID 173355371) is 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene 1,1-dioxide.
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]-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene 1,1-dioxide?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene 1,1-dioxide is COc1ccc(C=Cc2ccc3c(c2)S(=O)(=O)C(C)=C3C2=C(c3c(C)n(C)c4ccc(OC)cc34)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene 1,1-dioxide?
The InChIKey is MNWPNNMXEFOIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F6NO4S/c1-18-28(25-17-23(45-5)13-15-26(25)41(18)3)30-31(33(37,38)34(39,40)32(30,35)36)29-19(2)46(42,43)27-16-21(10-14-24(27)29)7-6-20-8-11-22(44-4)12-9-20/h6-17H,1-5H3.
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]-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene 1,1-dioxide?
3-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene 1,1-dioxide has a molecular weight of 659.65 g/mol, XLogP of 8.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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]-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene 1,1-dioxide is sourced from PubChem (CID 173355371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).