N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-2-methylpropane-2-sulfinamide

C30H41N5O3SSi — CID 90057375

About N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-2-methylpropane-2-sulfinamide

N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 90057375) has the molecular formula C30H41N5O3SSi and a molecular weight of 579.84 g/mol. Its IUPAC name is N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 90057375
• Molecular Formula: C30H41N5O3SSi
• Molecular Weight: 579.84 g/mol
• Exact Mass: 579.27
• IUPAC Name: N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-2-methylpropane-2-sulfinamide
• SMILES: COc1cc(C)c2[nH]ccc2c1C(C)(NS(=O)C(C)(C)C)c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C
• InChI: InChI=1S/C30H41N5O3SSi/c1-20-16-25(37-6)26(22-12-13-32-27(20)22)30(5,34-39(36)29(2,3)4)28-33-23-17-21(18-31)10-11-24(23)35(28)19-38-14-15-40(7,8)9/h10-13,16-17,32,34H,14-15,19H2,1-9H3
• InChIKey: RHMFXPRZCIEGHY-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 104.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.84
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
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-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-2-methylpropane-2-sulfinamide (CID 90057375) is N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-2-methylpropane-2-sulfinamide is COc1cc(C)c2[nH]ccc2c1C(C)(NS(=O)C(C)(C)C)c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C.

What is the InChIKey of N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-2-methylpropane-2-sulfinamide?

The InChIKey is RHMFXPRZCIEGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O3SSi/c1-20-16-25(37-6)26(22-12-13-32-27(20)22)30(5,34-39(36)29(2,3)4)28-33-23-17-21(18-31)10-11-24(23)35(28)19-38-14-15-40(7,8)9/h10-13,16-17,32,34H,14-15,19H2,1-9H3.

What are the key properties of N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-2-methylpropane-2-sulfinamide?

N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 579.84 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-1-(5-methoxy-7-methyl-1H-indol-4-yl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90057375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).