benzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride

C29H27ClF6N2OS — CID 139122278

IUPACbenzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride
SMILESCOc1ccc2c(c1)c(C1=C(c3cc(C[NH2+]Cc4ccccc4)sc3C)C(F)(F)C(F)(F)C1(F)F)c(C)n2C.[Cl-]
InChIInChI=1S/C29H26F6N2OS.ClH/c1-16-24(22-12-19(38-4)10-11-23(22)37(16)3)26-25(27(30,31)29(34,35)28(26,32)33)21-13-20(39-17(21)2)15-36-14-18-8-6-5-7-9-18;/h5-13,36H,14-15H2,1-4H3;1H
InChIKeyIGDFPXMYNBXRCW-UHFFFAOYSA-N
MW601.06 g/mol
LogP3.96
Rot. Bonds7

About benzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride

benzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride (PubChem CID 139122278) has the molecular formula C29H27ClF6N2OS and a molecular weight of 601.06 g/mol. Its IUPAC name is benzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride.

Molecular Properties

Compound Namebenzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride
PubChem CID139122278
Molecular FormulaC29H27ClF6N2OS
Molecular Weight601.06 g/mol
Exact Mass600.14
IUPAC Namebenzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride
SMILESCOc1ccc2c(c1)c(C1=C(c3cc(C[NH2+]Cc4ccccc4)sc3C)C(F)(F)C(F)(F)C1(F)F)c(C)n2C.[Cl-]
InChIInChI=1S/C29H26F6N2OS.ClH/c1-16-24(22-12-19(38-4)10-11-23(22)37(16)3)26-25(27(30,31)29(34,35)28(26,32)33)21-13-20(39-17(21)2)15-36-14-18-8-6-5-7-9-18;/h5-13,36H,14-15H2,1-4H3;1H
InChIKeyIGDFPXMYNBXRCW-UHFFFAOYSA-N
XLogP3.96
TPSA30.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.06
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride?
The IUPAC name of benzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride (CID 139122278) is benzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride.
What is the SMILES notation for benzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride?
The canonical SMILES for benzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride is COc1ccc2c(c1)c(C1=C(c3cc(C[NH2+]Cc4ccccc4)sc3C)C(F)(F)C(F)(F)C1(F)F)c(C)n2C.[Cl-].
What is the InChIKey of benzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride?
The InChIKey is IGDFPXMYNBXRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F6N2OS.ClH/c1-16-24(22-12-19(38-4)10-11-23(22)37(16)3)26-25(27(30,31)29(34,35)28(26,32)33)21-13-20(39-17(21)2)15-36-14-18-8-6-5-7-9-18;/h5-13,36H,14-15H2,1-4H3;1H.
What are the key properties of benzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride?
benzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride has a molecular weight of 601.06 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[4-[3,3,4,4,5,5-hexafluoro-2-(5-methoxy-1,2-dimethylindol-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]methyl]azanium chloride is sourced from PubChem (CID 139122278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).