N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide

C36H47N5O4S3Si — CID 141457403

About N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide

N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide (PubChem CID 141457403) has the molecular formula C36H47N5O4S3Si and a molecular weight of 738.09 g/mol. Its IUPAC name is N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 141457403
• Molecular Formula: C36H47N5O4S3Si
• Molecular Weight: 738.09 g/mol
• Exact Mass: 737.26
• IUPAC Name: N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide
• SMILES: CSC1=CC(C)(S(=O)(=O)n2ccc3c(C(NS(=O)C(C)(C)C)c4nc5cc(C#N)ccc5n4COCC[Si](C)(C)C)ccc(C)c32)CC=C1
• InChI: InChI=1S/C36H47N5O4S3Si/c1-25-12-14-28(29-16-18-41(33(25)29)48(43,44)36(5)17-10-11-27(22-36)46-6)32(39-47(42)35(2,3)4)34-38-30-21-26(23-37)13-15-31(30)40(34)24-45-19-20-49(7,8)9/h10-16,18,21-22,32,39H,17,19-20,24H2,1-9H3
• InChIKey: FICSHHBSTLNJMA-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 119.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.09
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide (CID 141457403) is N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide is CSC1=CC(C)(S(=O)(=O)n2ccc3c(C(NS(=O)C(C)(C)C)c4nc5cc(C#N)ccc5n4COCC[Si](C)(C)C)ccc(C)c32)CC=C1.

What is the InChIKey of N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide?

The InChIKey is FICSHHBSTLNJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O4S3Si/c1-25-12-14-28(29-16-18-41(33(25)29)48(43,44)36(5)17-10-11-27(22-36)46-6)32(39-47(42)35(2,3)4)34-38-30-21-26(23-37)13-15-31(30)40(34)24-45-19-20-49(7,8)9/h10-16,18,21-22,32,39H,17,19-20,24H2,1-9H3.

What are the key properties of N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide?

N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 738.09 g/mol, XLogP of 7.77, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-[7-methyl-1-(1-methyl-3-methylsulfanylcyclohexa-2,4-dien-1-yl)sulfonylindol-4-yl]methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 141457403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).