3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole

C34H27F6NO2S — CID 173355180

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
SMILESCOc1ccc(C=Cc2ccc3sc(C)c(C4=C(c5c(C)n(C)c6ccc(OC)cc56)C(F)(F)C(F)(F)C4(F)F)c3c2)cc1
InChIInChI=1S/C34H27F6NO2S/c1-18-28(24-17-23(43-5)13-14-26(24)41(18)3)30-31(33(37,38)34(39,40)32(30,35)36)29-19(2)44-27-15-10-21(16-25(27)29)7-6-20-8-11-22(42-4)12-9-20/h6-17H,1-5H3
InChIKeyNNUTUFQSVAYZGC-UHFFFAOYSA-N
MW627.65 g/mol
LogP10.03
Rot. Bonds6

About 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole

3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole (PubChem CID 173355180) has the molecular formula C34H27F6NO2S and a molecular weight of 627.65 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
PubChem CID173355180
Molecular FormulaC34H27F6NO2S
Molecular Weight627.65 g/mol
Exact Mass627.17
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole
SMILESCOc1ccc(C=Cc2ccc3sc(C)c(C4=C(c5c(C)n(C)c6ccc(OC)cc56)C(F)(F)C(F)(F)C4(F)F)c3c2)cc1
InChIInChI=1S/C34H27F6NO2S/c1-18-28(24-17-23(43-5)13-14-26(24)41(18)3)30-31(33(37,38)34(39,40)32(30,35)36)29-19(2)44-27-15-10-21(16-25(27)29)7-6-20-8-11-22(42-4)12-9-20/h6-17H,1-5H3
InChIKeyNNUTUFQSVAYZGC-UHFFFAOYSA-N
XLogP10.03
TPSA23.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.65
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
3-(2,3,3,4,4,5,5-heptafluorocyclopenten-1-yl)-6-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophene
CID 139654327
ethane;5-methoxy-1,2,3-trimethylindole
CID 143529502
5-(5-methoxy-1,2-dimethylindol-3-yl)-1H-pyrazol-3-amine
CID 84742295
5-methoxy-2,3-dimethyl-1-benzothiophene
CID 58777526
2,5-bis[(E)-2-(4-methoxyphenyl)ethenyl]thieno[3,2-b]thiophene
CID 102027046
9-(4-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethenyl]carbazole
CID 54402774
6-(5-methoxy-1,2-dimethylindol-3-yl)pyridin-3-amine
CID 115110619
5-methoxy-1,2-dimethyl-3-propan-2-ylindole
CID 167327667
1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole
CID 129295391
1-methoxy-4-[2-[4-[2-[4-[2-(4-methoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 76573307
6-[(Z)-2-(4-methoxyphenyl)ethenyl]-3-methyl-1,3-benzoxazol-2-one
CID 134133463

Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole (CID 173355180) is 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole is COc1ccc(C=Cc2ccc3sc(C)c(C4=C(c5c(C)n(C)c6ccc(OC)cc56)C(F)(F)C(F)(F)C4(F)F)c3c2)cc1.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
The InChIKey is NNUTUFQSVAYZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F6NO2S/c1-18-28(24-17-23(43-5)13-14-26(24)41(18)3)30-31(33(37,38)34(39,40)32(30,35)36)29-19(2)44-27-15-10-21(16-25(27)29)7-6-20-8-11-22(42-4)12-9-20/h6-17H,1-5H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole?
3-[3,3,4,4,5,5-hexafluoro-2-[5-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole has a molecular weight of 627.65 g/mol, XLogP of 10.03, 6 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-[2-(4-methoxyphenyl)ethenyl]-2-methyl-1-benzothiophen-3-yl]cyclopenten-1-yl]-5-methoxy-1,2-dimethylindole is sourced from PubChem (CID 173355180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).