[3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane

C39H44BrF3N2O2Si — CID 156679015

About [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane

[3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane (PubChem CID 156679015) has the molecular formula C39H44BrF3N2O2Si and a molecular weight of 737.78 g/mol. Its IUPAC name is [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane.

Molecular Properties

• Compound Name: [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane
• PubChem CID: 156679015
• Molecular Formula: C39H44BrF3N2O2Si
• Molecular Weight: 737.78 g/mol
• Exact Mass: 736.23
• IUPAC Name: [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane
• SMILES: CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(Br)ccc2n1CC(F)(F)F
• InChI: InChI=1S/C39H44BrF3N2O2Si/c1-27(46-7)35-31(19-14-22-44-35)36-33(32-23-28(40)20-21-34(32)45(36)25-39(41,42)43)24-38(5,6)26-47-48(37(2,3)4,29-15-10-8-11-16-29)30-17-12-9-13-18-30/h8-23,27H,24-26H2,1-7H3/t27-/m0/s1
• InChIKey: XHZWOPXKMPHOLF-MHZLTWQESA-N
• XLogP: 9.88
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.78
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	0
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-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane?

The IUPAC name of [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane (CID 156679015) is [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane.

What is the SMILES notation for [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane?

The canonical SMILES for [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane is CO[C@@H](C)c1ncccc1-c1c(CC(C)(C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c2cc(Br)ccc2n1CC(F)(F)F.

What is the InChIKey of [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane?

The InChIKey is XHZWOPXKMPHOLF-MHZLTWQESA-N. The full InChI is InChI=1S/C39H44BrF3N2O2Si/c1-27(46-7)35-31(19-14-22-44-35)36-33(32-23-28(40)20-21-34(32)45(36)25-39(41,42)43)24-38(5,6)26-47-48(37(2,3)4,29-15-10-8-11-16-29)30-17-12-9-13-18-30/h8-23,27H,24-26H2,1-7H3/t27-/m0/s1.

What are the key properties of [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane?

[3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane has a molecular weight of 737.78 g/mol, XLogP of 9.88, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[5-bromo-2-[2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropoxy]-tert-butyl-diphenylsilane is sourced from PubChem (CID 156679015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).