N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C39H41FN2O5SSi — CID 157371645

About N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide

N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 157371645) has the molecular formula C39H41FN2O5SSi and a molecular weight of 696.92 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
• PubChem CID: 157371645
• Molecular Formula: C39H41FN2O5SSi
• Molecular Weight: 696.92 g/mol
• Exact Mass: 696.25
• IUPAC Name: N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
• SMILES: CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4cc5ccccc5n4COCC[Si](C)(C)C)c3)cc12
• InChI: InChI=1S/C39H41FN2O5SSi/c1-7-36(43)38-32-23-31(35(41(2)48(3,44)45)24-37(32)47-39(38)26-15-17-30(40)18-16-26)27-12-10-13-28(21-27)34-22-29-11-8-9-14-33(29)42(34)25-46-19-20-49(4,5)6/h8-18,21-24H,7,19-20,25H2,1-6H3
• InChIKey: QAMJPKQENWPHNX-UHFFFAOYSA-N
• XLogP: 9.83
• TPSA: 81.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.92
LogP ≤ 5	9.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 157371645) is N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cccc(-c4cc5ccccc5n4COCC[Si](C)(C)C)c3)cc12.

What is the InChIKey of N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The InChIKey is QAMJPKQENWPHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41FN2O5SSi/c1-7-36(43)38-32-23-31(35(41(2)48(3,44)45)24-37(32)47-39(38)26-15-17-30(40)18-16-26)27-12-10-13-28(21-27)34-22-29-11-8-9-14-33(29)42(34)25-46-19-20-49(4,5)6/h8-18,21-24H,7,19-20,25H2,1-6H3.

What are the key properties of N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 696.92 g/mol, XLogP of 9.83, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-fluorophenyl)-3-propanoyl-5-[3-[1-(2-trimethylsilylethoxymethyl)indol-2-yl]phenyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 157371645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).