2-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

C32H36N4O4SSi — CID 141457360

About 2-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

2-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (PubChem CID 141457360) has the molecular formula C32H36N4O4SSi and a molecular weight of 600.82 g/mol. Its IUPAC name is 2-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
• PubChem CID: 141457360
• Molecular Formula: C32H36N4O4SSi
• Molecular Weight: 600.82 g/mol
• Exact Mass: 600.22
• IUPAC Name: 2-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
• SMILES: CC1=CC(C)(S(=O)(=O)n2ccc3c(C(=O)c4nc5cc(C#N)ccc5n4COCC[Si](C)(C)C)ccc(C)c32)CC=C1
• InChI: InChI=1S/C32H36N4O4SSi/c1-22-8-7-14-32(3,19-22)41(38,39)36-15-13-25-26(11-9-23(2)29(25)36)30(37)31-34-27-18-24(20-33)10-12-28(27)35(31)21-40-16-17-42(4,5)6/h7-13,15,18-19H,14,16-17,21H2,1-6H3
• InChIKey: CYVXWXWXPJLFBK-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 106.98 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.82
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 2-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?

The IUPAC name of 2-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (CID 141457360) is 2-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

What is the SMILES notation for 2-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?

The canonical SMILES for 2-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is CC1=CC(C)(S(=O)(=O)n2ccc3c(C(=O)c4nc5cc(C#N)ccc5n4COCC[Si](C)(C)C)ccc(C)c32)CC=C1.

What is the InChIKey of 2-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?

The InChIKey is CYVXWXWXPJLFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O4SSi/c1-22-8-7-14-32(3,19-22)41(38,39)36-15-13-25-26(11-9-23(2)29(25)36)30(37)31-34-27-18-24(20-33)10-12-28(27)35(31)21-40-16-17-42(4,5)6/h7-13,15,18-19H,14,16-17,21H2,1-6H3.

What are the key properties of 2-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?

2-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile has a molecular weight of 600.82 g/mol, XLogP of 6.56, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(1,3-dimethylcyclohexa-2,4-dien-1-yl)sulfonyl-7-methylindole-4-carbonyl]-1-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 141457360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).