(4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindol-6-yl]methanone

C33H23F6NOS — CID 59080062

IUPAC(4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindol-6-yl]methanone
SMILESC=Cc1ccc(C(=O)c2ccc3c(C4=C(c5c(C)sc6ccccc56)C(F)(F)C(F)(F)C4(F)F)c(C)n(C)c3c2)cc1
InChIInChI=1S/C33H23F6NOS/c1-5-19-10-12-20(13-11-19)30(41)21-14-15-22-24(16-21)40(4)17(2)26(22)28-29(32(36,37)33(38,39)31(28,34)35)27-18(3)42-25-9-7-6-8-23(25)27/h5-16H,1H2,2-4H3
InChIKeyWEXXTPFKDFQDAC-UHFFFAOYSA-N
MW595.61 g/mol
LogP9.71
Rot. Bonds5

About (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindol-6-yl]methanone

(4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindol-6-yl]methanone (PubChem CID 59080062) has the molecular formula C33H23F6NOS and a molecular weight of 595.61 g/mol. Its IUPAC name is (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindol-6-yl]methanone.

Molecular Properties

Compound Name(4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindol-6-yl]methanone
PubChem CID59080062
Molecular FormulaC33H23F6NOS
Molecular Weight595.61 g/mol
Exact Mass595.14
IUPAC Name(4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindol-6-yl]methanone
SMILESC=Cc1ccc(C(=O)c2ccc3c(C4=C(c5c(C)sc6ccccc56)C(F)(F)C(F)(F)C4(F)F)c(C)n(C)c3c2)cc1
InChIInChI=1S/C33H23F6NOS/c1-5-19-10-12-20(13-11-19)30(41)21-14-15-22-24(16-21)40(4)17(2)26(22)28-29(32(36,37)33(38,39)31(28,34)35)27-18(3)42-25-9-7-6-8-23(25)27/h5-16H,1H2,2-4H3
InChIKeyWEXXTPFKDFQDAC-UHFFFAOYSA-N
XLogP9.71
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindol-6-yl]methanone?
The IUPAC name of (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindol-6-yl]methanone (CID 59080062) is (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindol-6-yl]methanone.
What is the SMILES notation for (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindol-6-yl]methanone?
The canonical SMILES for (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindol-6-yl]methanone is C=Cc1ccc(C(=O)c2ccc3c(C4=C(c5c(C)sc6ccccc56)C(F)(F)C(F)(F)C4(F)F)c(C)n(C)c3c2)cc1.
What is the InChIKey of (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindol-6-yl]methanone?
The InChIKey is WEXXTPFKDFQDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F6NOS/c1-5-19-10-12-20(13-11-19)30(41)21-14-15-22-24(16-21)40(4)17(2)26(22)28-29(32(36,37)33(38,39)31(28,34)35)27-18(3)42-25-9-7-6-8-23(25)27/h5-16H,1H2,2-4H3.
What are the key properties of (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindol-6-yl]methanone?
(4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindol-6-yl]methanone has a molecular weight of 595.61 g/mol, XLogP of 9.71, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylphenyl)-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-1,2-dimethylindol-6-yl]methanone is sourced from PubChem (CID 59080062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).