[(2S)-2-[2-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-2-cyanopyrrol-1-yl]ethoxy]ethoxy]propyl] methanesulfonate

C31H46N4O7SSi — CID 165127131

About [(2S)-2-[2-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-2-cyanopyrrol-1-yl]ethoxy]ethoxy]propyl] methanesulfonate

[(2S)-2-[2-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-2-cyanopyrrol-1-yl]ethoxy]ethoxy]propyl] methanesulfonate (PubChem CID 165127131) has the molecular formula C31H46N4O7SSi and a molecular weight of 646.88 g/mol. Its IUPAC name is [(2S)-2-[2-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-2-cyanopyrrol-1-yl]ethoxy]ethoxy]propyl] methanesulfonate.

Molecular Properties

• Compound Name: [(2S)-2-[2-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-2-cyanopyrrol-1-yl]ethoxy]ethoxy]propyl] methanesulfonate
• PubChem CID: 165127131
• Molecular Formula: C31H46N4O7SSi
• Molecular Weight: 646.88 g/mol
• Exact Mass: 646.29
• IUPAC Name: [(2S)-2-[2-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-2-cyanopyrrol-1-yl]ethoxy]ethoxy]propyl] methanesulfonate
• SMILES: C[C@@H](COS(C)(=O)=O)OCCOCCn1cc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)cc1C#N
• InChI: InChI=1S/C31H46N4O7SSi/c1-23(22-41-43(5,36)37)39-17-16-38-15-13-34-21-24(18-25(34)20-32)30-27-19-26(42-44(6,7)31(2,3)4)11-12-28(27)35(33-30)29-10-8-9-14-40-29/h11-12,18-19,21,23,29H,8-10,13-17,22H2,1-7H3/t23-,29?/m0/s1
• InChIKey: TVHOHSSQYBYSCU-QASNXKAYSA-N
• XLogP: 5.86
• TPSA: 126.83 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	646.88
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-2-cyanopyrrol-1-yl]ethoxy]ethoxy]propyl] methanesulfonate?

The IUPAC name of [(2S)-2-[2-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-2-cyanopyrrol-1-yl]ethoxy]ethoxy]propyl] methanesulfonate (CID 165127131) is [(2S)-2-[2-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-2-cyanopyrrol-1-yl]ethoxy]ethoxy]propyl] methanesulfonate.

What is the SMILES notation for [(2S)-2-[2-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-2-cyanopyrrol-1-yl]ethoxy]ethoxy]propyl] methanesulfonate?

The canonical SMILES for [(2S)-2-[2-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-2-cyanopyrrol-1-yl]ethoxy]ethoxy]propyl] methanesulfonate is C[C@@H](COS(C)(=O)=O)OCCOCCn1cc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)cc1C#N.

What is the InChIKey of [(2S)-2-[2-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-2-cyanopyrrol-1-yl]ethoxy]ethoxy]propyl] methanesulfonate?

The InChIKey is TVHOHSSQYBYSCU-QASNXKAYSA-N. The full InChI is InChI=1S/C31H46N4O7SSi/c1-23(22-41-43(5,36)37)39-17-16-38-15-13-34-21-24(18-25(34)20-32)30-27-19-26(42-44(6,7)31(2,3)4)11-12-28(27)35(33-30)29-10-8-9-14-40-29/h11-12,18-19,21,23,29H,8-10,13-17,22H2,1-7H3/t23-,29?/m0/s1.

What are the key properties of [(2S)-2-[2-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-2-cyanopyrrol-1-yl]ethoxy]ethoxy]propyl] methanesulfonate?

[(2S)-2-[2-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-2-cyanopyrrol-1-yl]ethoxy]ethoxy]propyl] methanesulfonate has a molecular weight of 646.88 g/mol, XLogP of 5.86, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[2-[2-[4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-2-cyanopyrrol-1-yl]ethoxy]ethoxy]propyl] methanesulfonate is sourced from PubChem (CID 165127131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).