N-[1-[3-(4-chlorophenyl)-6,6,6-trifluorohex-4-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide

C27H32ClF3N2O3SSi — CID 86705065

IUPACN-[1-[3-(4-chlorophenyl)-6,6,6-trifluorohex-4-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
SMILESCCC(C#CC(F)(F)F)(c1ccc(Cl)cc1)n1ccc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21
InChIInChI=1S/C27H32ClF3N2O3SSi/c1-6-26(15-16-27(29,30)31,21-10-12-22(28)13-11-21)32-17-14-23-24(32)8-7-9-25(23)33(37(2,34)35)20-36-18-19-38(3,4)5/h7-14,17H,6,18-20H2,1-5H3
InChIKeySSXRHFBQFWJCMQ-UHFFFAOYSA-N
MW585.16 g/mol
LogP7.09
Rot. Bonds10

About N-[1-[3-(4-chlorophenyl)-6,6,6-trifluorohex-4-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide

N-[1-[3-(4-chlorophenyl)-6,6,6-trifluorohex-4-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide (PubChem CID 86705065) has the molecular formula C27H32ClF3N2O3SSi and a molecular weight of 585.16 g/mol. Its IUPAC name is N-[1-[3-(4-chlorophenyl)-6,6,6-trifluorohex-4-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-[3-(4-chlorophenyl)-6,6,6-trifluorohex-4-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
PubChem CID86705065
Molecular FormulaC27H32ClF3N2O3SSi
Molecular Weight585.16 g/mol
Exact Mass584.15
IUPAC NameN-[1-[3-(4-chlorophenyl)-6,6,6-trifluorohex-4-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide
SMILESCCC(C#CC(F)(F)F)(c1ccc(Cl)cc1)n1ccc2c(N(COCC[Si](C)(C)C)S(C)(=O)=O)cccc21
InChIInChI=1S/C27H32ClF3N2O3SSi/c1-6-26(15-16-27(29,30)31,21-10-12-22(28)13-11-21)32-17-14-23-24(32)8-7-9-25(23)33(37(2,34)35)20-36-18-19-38(3,4)5/h7-14,17H,6,18-20H2,1-5H3
InChIKeySSXRHFBQFWJCMQ-UHFFFAOYSA-N
XLogP7.09
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.16
LogP ≤ 57.09
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)-6,6,6-trifluorohex-4-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The IUPAC name of N-[1-[3-(4-chlorophenyl)-6,6,6-trifluorohex-4-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide (CID 86705065) is N-[1-[3-(4-chlorophenyl)-6,6,6-trifluorohex-4-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide.
What is the SMILES notation for N-[1-[3-(4-chlorophenyl)-6,6,6-trifluorohex-4-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The canonical SMILES for N-[1-[3-(4-chlorophenyl)-6,6,6-trifluorohex-4-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide is CCC(C#CC(F)(F)F)(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)-6,6,6-trifluorohex-4-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
The InChIKey is SSXRHFBQFWJCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N2O3SSi/c1-6-26(15-16-27(29,30)31,21-10-12-22(28)13-11-21)32-17-14-23-24(32)8-7-9-25(23)33(37(2,34)35)20-36-18-19-38(3,4)5/h7-14,17H,6,18-20H2,1-5H3.
What are the key properties of N-[1-[3-(4-chlorophenyl)-6,6,6-trifluorohex-4-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide?
N-[1-[3-(4-chlorophenyl)-6,6,6-trifluorohex-4-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide has a molecular weight of 585.16 g/mol, XLogP of 7.09, 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)-6,6,6-trifluorohex-4-yn-3-yl]indol-4-yl]-N-(2-trimethylsilylethoxymethyl)methanesulfonamide is sourced from PubChem (CID 86705065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).