4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1-[2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile

C37H50N4O5Si — CID 174203513

About 4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1-[2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile

4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1-[2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile (PubChem CID 174203513) has the molecular formula C37H50N4O5Si and a molecular weight of 658.92 g/mol. Its IUPAC name is 4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1-[2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1-[2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile
• PubChem CID: 174203513
• Molecular Formula: C37H50N4O5Si
• Molecular Weight: 658.92 g/mol
• Exact Mass: 658.36
• IUPAC Name: 4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1-[2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile
• SMILES: CC(COCc1ccccc1)OCCOCCn1cc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)cc1C#N
• InChI: InChI=1S/C37H50N4O5Si/c1-28(26-43-27-29-12-8-7-9-13-29)44-21-20-42-19-17-40-25-30(22-31(40)24-38)36-33-23-32(46-47(5,6)37(2,3)4)15-16-34(33)41(39-36)35-14-10-11-18-45-35/h7-9,12-13,15-16,22-23,25,28,35H,10-11,14,17-21,26-27H2,1-6H3
• InChIKey: QEZHAEQEFZOUTO-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 92.69 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.92
LogP ≤ 5	8.10
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 4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1-[2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile?

The IUPAC name of 4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1-[2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile (CID 174203513) is 4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1-[2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile.

What is the SMILES notation for 4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1-[2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile?

The canonical SMILES for 4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1-[2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile is CC(COCc1ccccc1)OCCOCCn1cc(-c2nn(C3CCCCO3)c3ccc(O[Si](C)(C)C(C)(C)C)cc23)cc1C#N.

What is the InChIKey of 4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1-[2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile?

The InChIKey is QEZHAEQEFZOUTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N4O5Si/c1-28(26-43-27-29-12-8-7-9-13-29)44-21-20-42-19-17-40-25-30(22-31(40)24-38)36-33-23-32(46-47(5,6)37(2,3)4)15-16-34(33)41(39-36)35-14-10-11-18-45-35/h7-9,12-13,15-16,22-23,25,28,35H,10-11,14,17-21,26-27H2,1-6H3.

What are the key properties of 4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1-[2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile?

4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1-[2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile has a molecular weight of 658.92 g/mol, XLogP of 8.10, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[tert-butyl(dimethyl)silyl]oxy-1-(oxan-2-yl)indazol-3-yl]-1-[2-[2-(1-phenylmethoxypropan-2-yloxy)ethoxy]ethyl]pyrrole-2-carbonitrile is sourced from PubChem (CID 174203513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).