3-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde

C25H17F6NOS — CID 139645999

IUPAC3-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde
SMILESCc1sc2cc(C=O)ccc2c1C1=C(c2c(C)n(C)c3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C25H17F6NOS/c1-12-19(15-6-4-5-7-17(15)32(12)3)21-22(24(28,29)25(30,31)23(21,26)27)20-13(2)34-18-10-14(11-33)8-9-16(18)20/h4-11H,1-3H3
InChIKeyQYBLTHFODXJCFM-UHFFFAOYSA-N
MW493.47 g/mol
LogP7.65
Rot. Bonds3

About 3-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde

3-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde (PubChem CID 139645999) has the molecular formula C25H17F6NOS and a molecular weight of 493.47 g/mol. Its IUPAC name is 3-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde.

Molecular Properties

Compound Name3-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde
PubChem CID139645999
Molecular FormulaC25H17F6NOS
Molecular Weight493.47 g/mol
Exact Mass493.09
IUPAC Name3-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde
SMILESCc1sc2cc(C=O)ccc2c1C1=C(c2c(C)n(C)c3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C25H17F6NOS/c1-12-19(15-6-4-5-7-17(15)32(12)3)21-22(24(28,29)25(30,31)23(21,26)27)20-13(2)34-18-10-14(11-33)8-9-16(18)20/h4-11H,1-3H3
InChIKeyQYBLTHFODXJCFM-UHFFFAOYSA-N
XLogP7.65
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde?
The IUPAC name of 3-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde (CID 139645999) is 3-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde.
What is the SMILES notation for 3-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde?
The canonical SMILES for 3-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde is Cc1sc2cc(C=O)ccc2c1C1=C(c2c(C)n(C)c3ccccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde?
The InChIKey is QYBLTHFODXJCFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17F6NOS/c1-12-19(15-6-4-5-7-17(15)32(12)3)21-22(24(28,29)25(30,31)23(21,26)27)20-13(2)34-18-10-14(11-33)8-9-16(18)20/h4-11H,1-3H3.
What are the key properties of 3-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde?
3-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde has a molecular weight of 493.47 g/mol, XLogP of 7.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,2-dimethylindol-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-methyl-1-benzothiophene-6-carbaldehyde is sourced from PubChem (CID 139645999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).