tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate

C32H39F3N4O5Si — CID 86701503

About tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate

tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 86701503) has the molecular formula C32H39F3N4O5Si and a molecular weight of 644.77 g/mol. Its IUPAC name is tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate
• PubChem CID: 86701503
• Molecular Formula: C32H39F3N4O5Si
• Molecular Weight: 644.77 g/mol
• Exact Mass: 644.26
• IUPAC Name: tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate
• SMILES: COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(OC)(c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C)C(F)(F)F
• InChI: InChI=1S/C32H39F3N4O5Si/c1-20-16-25(41-5)26(22-12-13-38(27(20)22)29(40)44-30(2,3)4)31(42-6,32(33,34)35)28-37-23-17-21(18-36)10-11-24(23)39(28)19-43-14-15-45(7,8)9/h10-13,16-17H,14-15,19H2,1-9H3
• InChIKey: TUPVECCVLALTRF-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 100.53 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.77
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
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 tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate (CID 86701503) is tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate is COc1cc(C)c2c(ccn2C(=O)OC(C)(C)C)c1C(OC)(c1nc2cc(C#N)ccc2n1COCC[Si](C)(C)C)C(F)(F)F.

What is the InChIKey of tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate?

The InChIKey is TUPVECCVLALTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F3N4O5Si/c1-20-16-25(41-5)26(22-12-13-38(27(20)22)29(40)44-30(2,3)4)31(42-6,32(33,34)35)28-37-23-17-21(18-36)10-11-24(23)39(28)19-43-14-15-45(7,8)9/h10-13,16-17H,14-15,19H2,1-9H3.

What are the key properties of tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate?

tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 644.77 g/mol, XLogP of 7.73, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[5-cyano-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]-2,2,2-trifluoro-1-methoxyethyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 86701503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).