2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

C27H35N5O2Si — CID 90057383

About 2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (PubChem CID 90057383) has the molecular formula C27H35N5O2Si and a molecular weight of 489.70 g/mol. Its IUPAC name is 2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
• PubChem CID: 90057383
• Molecular Formula: C27H35N5O2Si
• Molecular Weight: 489.70 g/mol
• Exact Mass: 489.26
• IUPAC Name: 2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
• SMILES: COc1cc(C)c2[nH]ccc2c1C(c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C)N(C)C
• InChI: InChI=1S/C27H35N5O2Si/c1-18-14-23(33-4)24(20-10-11-29-25(18)20)26(31(2)3)27-30-21-9-8-19(16-28)15-22(21)32(27)17-34-12-13-35(5,6)7/h8-11,14-15,26,29H,12-13,17H2,1-7H3
• InChIKey: YJUPDSFMIJWLDJ-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 79.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.70
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
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 2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?

The IUPAC name of 2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (CID 90057383) is 2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

What is the SMILES notation for 2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?

The canonical SMILES for 2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is COc1cc(C)c2[nH]ccc2c1C(c1nc2ccc(C#N)cc2n1COCC[Si](C)(C)C)N(C)C.

What is the InChIKey of 2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?

The InChIKey is YJUPDSFMIJWLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O2Si/c1-18-14-23(33-4)24(20-10-11-29-25(18)20)26(31(2)3)27-30-21-9-8-19(16-28)15-22(21)32(27)17-34-12-13-35(5,6)7/h8-11,14-15,26,29H,12-13,17H2,1-7H3.

What are the key properties of 2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?

2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile has a molecular weight of 489.70 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[dimethylamino-(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 90057383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).