N-[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide

C26H33ClN2O3SSi — CID 86705050

IUPACN-[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
SMILESC#CC(CC)(c1ccc(Cl)cc1)n1ccc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21
InChIInChI=1S/C26H33ClN2O3SSi/c1-7-26(8-2,21-12-14-22(27)15-13-21)28-17-16-23-24(28)10-9-11-25(23)29(33(3,30)31)20-32-18-19-34(4,5)6/h1,9-17H,8,18-20H2,2-6H3
InChIKeyJVJQFILBWGAOKU-UHFFFAOYSA-N
MW517.17 g/mol
LogP6.16
Rot. Bonds10

About N-[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide

N-[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide (PubChem CID 86705050) has the molecular formula C26H33ClN2O3SSi and a molecular weight of 517.17 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
PubChem CID86705050
Molecular FormulaC26H33ClN2O3SSi
Molecular Weight517.17 g/mol
Exact Mass516.17
IUPAC NameN-[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
SMILESC#CC(CC)(c1ccc(Cl)cc1)n1ccc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21
InChIInChI=1S/C26H33ClN2O3SSi/c1-7-26(8-2,21-12-14-22(27)15-13-21)28-17-16-23-24(28)10-9-11-25(23)29(33(3,30)31)20-32-18-19-34(4,5)6/h1,9-17H,8,18-20H2,2-6H3
InChIKeyJVJQFILBWGAOKU-UHFFFAOYSA-N
XLogP6.16
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.17
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide (CID 86705050) is N-[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide is C#CC(CC)(c1ccc(Cl)cc1)n1ccc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21.
What is the InChIKey of N-[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The InChIKey is JVJQFILBWGAOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O3SSi/c1-7-26(8-2,21-12-14-22(27)15-13-21)28-17-16-23-24(28)10-9-11-25(23)29(33(3,30)31)20-32-18-19-34(4,5)6/h1,9-17H,8,18-20H2,2-6H3.
What are the key properties of N-[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
N-[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide has a molecular weight of 517.17 g/mol, XLogP of 6.16, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide is sourced from PubChem (CID 86705050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).