3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1H-indole-5-carbonitrile

C38H43N3O2Si — CID 175590852

About 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1H-indole-5-carbonitrile

3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1H-indole-5-carbonitrile (PubChem CID 175590852) has the molecular formula C38H43N3O2Si and a molecular weight of 601.87 g/mol. Its IUPAC name is 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1H-indole-5-carbonitrile
• PubChem CID: 175590852
• Molecular Formula: C38H43N3O2Si
• Molecular Weight: 601.87 g/mol
• Exact Mass: 601.31
• IUPAC Name: 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1H-indole-5-carbonitrile
• SMILES: COC(C)c1ncccc1-c1[nH]c2ccc(C#N)cc2c1CC(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C38H43N3O2Si/c1-27(42-7)35-31(19-14-22-40-35)36-33(32-23-28(25-39)20-21-34(32)41-36)24-38(5,6)26-43-44(37(2,3)4,29-15-10-8-11-16-29)30-17-12-9-13-18-30/h8-23,27,41H,24,26H2,1-7H3
• InChIKey: BQXPGQPWUSWLKC-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 70.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.87
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1H-indole-5-carbonitrile?

The IUPAC name of 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1H-indole-5-carbonitrile (CID 175590852) is 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1H-indole-5-carbonitrile.

What is the SMILES notation for 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1H-indole-5-carbonitrile?

The canonical SMILES for 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1H-indole-5-carbonitrile is COC(C)c1ncccc1-c1[nH]c2ccc(C#N)cc2c1CC(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1H-indole-5-carbonitrile?

The InChIKey is BQXPGQPWUSWLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43N3O2Si/c1-27(42-7)35-31(19-14-22-40-35)36-33(32-23-28(25-39)20-21-34(32)41-36)24-38(5,6)26-43-44(37(2,3)4,29-15-10-8-11-16-29)30-17-12-9-13-18-30/h8-23,27,41H,24,26H2,1-7H3.

What are the key properties of 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1H-indole-5-carbonitrile?

3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1H-indole-5-carbonitrile has a molecular weight of 601.87 g/mol, XLogP of 7.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 175590852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).