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

C26H33ClN2O3SSi — CID 140624956

IUPACN-[[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide
SMILESC#CC(CC)(c1ccc(Cl)cc1)n1ccc2c(C(NS(C)(=O)=O)OCC[Si](C)(C)C)cccc21
InChIInChI=1S/C26H33ClN2O3SSi/c1-7-26(8-2,20-12-14-21(27)15-13-20)29-17-16-22-23(10-9-11-24(22)29)25(28-33(3,30)31)32-18-19-34(4,5)6/h1,9-17,25,28H,8,18-19H2,2-6H3
InChIKeyIOBASBYVUCZRDN-UHFFFAOYSA-N
MW517.17 g/mol
LogP5.98
Rot. Bonds10

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

N-[[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide (PubChem CID 140624956) 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]-(2-trimethylsilylethoxy)methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide
PubChem CID140624956
Molecular FormulaC26H33ClN2O3SSi
Molecular Weight517.17 g/mol
Exact Mass516.17
IUPAC NameN-[[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide
SMILESC#CC(CC)(c1ccc(Cl)cc1)n1ccc2c(C(NS(C)(=O)=O)OCC[Si](C)(C)C)cccc21
InChIInChI=1S/C26H33ClN2O3SSi/c1-7-26(8-2,20-12-14-21(27)15-13-20)29-17-16-22-23(10-9-11-24(22)29)25(28-33(3,30)31)32-18-19-34(4,5)6/h1,9-17,25,28H,8,18-19H2,2-6H3
InChIKeyIOBASBYVUCZRDN-UHFFFAOYSA-N
XLogP5.98
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.17
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

4-[(allyloxy)methyl]-1-(4-chlorobenzyl)-1H-indole
CID 86589021
N-(1-(3-(4-chlorophenyl)pent-1-yn-3-yl)-1H-indol-4-yl)-N-((2-(trimethylsilyl)ethoxy)methyl)methanesulfonamide
CID 86705050
N-[[6-chloro-1-(2-trimethylsilylethoxymethyl)indol-4-yl]methoxy]benzenesulfonamide
CID 140693070
N-[[1-[(E)-3-(4-chlorophenyl)-1-cyanopent-1-en-3-yl]indazol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide
CID 142717330

Frequently Asked Questions

What is the IUPAC name of N-[[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide?
The IUPAC name of N-[[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide (CID 140624956) is N-[[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide.
What is the SMILES notation for N-[[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide?
The canonical SMILES for N-[[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide is C#CC(CC)(c1ccc(Cl)cc1)n1ccc2c(C(NS(C)(=O)=O)OCC[Si](C)(C)C)cccc21.
What is the InChIKey of N-[[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide?
The InChIKey is IOBASBYVUCZRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O3SSi/c1-7-26(8-2,20-12-14-21(27)15-13-20)29-17-16-22-23(10-9-11-24(22)29)25(28-33(3,30)31)32-18-19-34(4,5)6/h1,9-17,25,28H,8,18-19H2,2-6H3.
What are the key properties of N-[[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide?
N-[[1-[3-(4-chlorophenyl)pent-1-yn-3-yl]indol-4-yl]-(2-trimethylsilylethoxy)methyl]methanesulfonamide has a molecular weight of 517.17 g/mol, XLogP of 5.98, 10 rotatable bonds, 1 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]-(2-trimethylsilylethoxy)methyl]methanesulfonamide is sourced from PubChem (CID 140624956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).