1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole

C27H23F6NS — CID 129295391

IUPAC1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole
SMILESCCCCn1c(C)c(C2=C(c3c(C)sc4ccccc34)C(F)(F)C(F)(F)C2(F)F)c2ccccc21
InChIInChI=1S/C27H23F6NS/c1-4-5-14-34-15(2)21(17-10-6-8-12-19(17)34)23-24(26(30,31)27(32,33)25(23,28)29)22-16(3)35-20-13-9-7-11-18(20)22/h6-13H,4-5,14H2,1-3H3
InChIKeySTVIZVAZSJTPFX-UHFFFAOYSA-N
MW507.54 g/mol
LogP9.10
Rot. Bonds5

About 1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole

1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole (PubChem CID 129295391) has the molecular formula C27H23F6NS and a molecular weight of 507.54 g/mol. Its IUPAC name is 1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole.

Molecular Properties

Compound Name1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole
PubChem CID129295391
Molecular FormulaC27H23F6NS
Molecular Weight507.54 g/mol
Exact Mass507.15
IUPAC Name1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole
SMILESCCCCn1c(C)c(C2=C(c3c(C)sc4ccccc34)C(F)(F)C(F)(F)C2(F)F)c2ccccc21
InChIInChI=1S/C27H23F6NS/c1-4-5-14-34-15(2)21(17-10-6-8-12-19(17)34)23-24(26(30,31)27(32,33)25(23,28)29)22-16(3)35-20-13-9-7-11-18(20)22/h6-13H,4-5,14H2,1-3H3
InChIKeySTVIZVAZSJTPFX-UHFFFAOYSA-N
XLogP9.10
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.54
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole?
The IUPAC name of 1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole (CID 129295391) is 1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole.
What is the SMILES notation for 1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole?
The canonical SMILES for 1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole is CCCCn1c(C)c(C2=C(c3c(C)sc4ccccc34)C(F)(F)C(F)(F)C2(F)F)c2ccccc21.
What is the InChIKey of 1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole?
The InChIKey is STVIZVAZSJTPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F6NS/c1-4-5-14-34-15(2)21(17-10-6-8-12-19(17)34)23-24(26(30,31)27(32,33)25(23,28)29)22-16(3)35-20-13-9-7-11-18(20)22/h6-13H,4-5,14H2,1-3H3.
What are the key properties of 1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole?
1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole has a molecular weight of 507.54 g/mol, XLogP of 9.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole is sourced from PubChem (CID 129295391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).