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

C40H47N3O2Si — CID 175590849

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

3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indole-5-carbonitrile (PubChem CID 175590849) has the molecular formula C40H47N3O2Si and a molecular weight of 629.92 g/mol. Its IUPAC name is 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indole-5-carbonitrile
• PubChem CID: 175590849
• Molecular Formula: C40H47N3O2Si
• Molecular Weight: 629.92 g/mol
• Exact Mass: 629.34
• IUPAC Name: 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indole-5-carbonitrile
• SMILES: CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(C#N)ccc21
• InChI: InChI=1S/C40H47N3O2Si/c1-9-43-36-23-22-30(27-41)25-34(36)35(38(43)33-21-16-24-42-37(33)29(2)44-8)26-40(6,7)28-45-46(39(3,4)5,31-17-12-10-13-18-31)32-19-14-11-15-20-32/h10-25,29H,9,26,28H2,1-8H3
• InChIKey: OYMGBSJFUMZELM-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 60.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.92
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indole-5-carbonitrile?

The IUPAC name of 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indole-5-carbonitrile (CID 175590849) is 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indole-5-carbonitrile.

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

The canonical SMILES for 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indole-5-carbonitrile is CCn1c(-c2cccnc2C(C)OC)c(CC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(C#N)ccc21.

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

The InChIKey is OYMGBSJFUMZELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N3O2Si/c1-9-43-36-23-22-30(27-41)25-34(36)35(38(43)33-21-16-24-42-37(33)29(2)44-8)26-40(6,7)28-45-46(39(3,4)5,31-17-12-10-13-18-31)32-19-14-11-15-20-32/h10-25,29H,9,26,28H2,1-8H3.

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

3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indole-5-carbonitrile has a molecular weight of 629.92 g/mol, XLogP of 8.45, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[tert-butyl(diphenyl)silyl]oxy-2,2-dimethylpropyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indole-5-carbonitrile is sourced from PubChem (CID 175590849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).