methyl 4-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5-methoxy-7-methyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pentanoate

C36H52N4O5Si2 — CID 86701776

About methyl 4-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5-methoxy-7-methyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pentanoate

methyl 4-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5-methoxy-7-methyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pentanoate (PubChem CID 86701776) has the molecular formula C36H52N4O5Si2 and a molecular weight of 677.01 g/mol. Its IUPAC name is methyl 4-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5-methoxy-7-methyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 4-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5-methoxy-7-methyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pentanoate
• PubChem CID: 86701776
• Molecular Formula: C36H52N4O5Si2
• Molecular Weight: 677.01 g/mol
• Exact Mass: 676.35
• IUPAC Name: methyl 4-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5-methoxy-7-methyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pentanoate
• SMILES: COC(=O)CCC(C)(c1c(OC)cc(C)c2c1ccn2COCC[Si](C)(C)C)c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C
• InChI: InChI=1S/C36H52N4O5Si2/c1-26-21-31(42-3)33(28-14-16-39(34(26)28)24-44-17-19-46(5,6)7)36(2,15-13-32(41)43-4)35-38-29-22-27(23-37)11-12-30(29)40(35)25-45-18-20-47(8,9)10/h11-12,14,16,21-22H,13,15,17-20,24-25H2,1-10H3
• InChIKey: LXKRVYYGOVFITA-UHFFFAOYSA-N
• XLogP: 8.06
• TPSA: 100.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.01
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5-methoxy-7-methyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pentanoate?

The IUPAC name of methyl 4-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5-methoxy-7-methyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pentanoate (CID 86701776) is methyl 4-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5-methoxy-7-methyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pentanoate.

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

The canonical SMILES for methyl 4-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5-methoxy-7-methyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pentanoate is COC(=O)CCC(C)(c1c(OC)cc(C)c2c1ccn2COCC[Si](C)(C)C)c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C.

What is the InChIKey of methyl 4-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5-methoxy-7-methyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pentanoate?

The InChIKey is LXKRVYYGOVFITA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O5Si2/c1-26-21-31(42-3)33(28-14-16-39(34(26)28)24-44-17-19-46(5,6)7)36(2,15-13-32(41)43-4)35-38-29-22-27(23-37)11-12-30(29)40(35)25-45-18-20-47(8,9)10/h11-12,14,16,21-22H,13,15,17-20,24-25H2,1-10H3.

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

methyl 4-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5-methoxy-7-methyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pentanoate has a molecular weight of 677.01 g/mol, XLogP of 8.06, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-4-[5-methoxy-7-methyl-1-(2-trimethylsilylethoxymethyl)indol-4-yl]pentanoate is sourced from PubChem (CID 86701776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).