tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate

C34H51ClN4O6Si — CID 67330025

About tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate

tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate (PubChem CID 67330025) has the molecular formula C34H51ClN4O6Si and a molecular weight of 675.34 g/mol. Its IUPAC name is tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate
• PubChem CID: 67330025
• Molecular Formula: C34H51ClN4O6Si
• Molecular Weight: 675.34 g/mol
• Exact Mass: 674.33
• IUPAC Name: tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate
• SMILES: CC[Si](CC)(CC)OC(CN(CCOc1ccc2c(C)nn(C(=O)OC(C)(C)C)c2c1)C(=O)OC(C)(C)C)c1ccc(Cl)c(N)c1
• InChI: InChI=1S/C34H51ClN4O6Si/c1-11-46(12-2,13-3)45-30(24-14-17-27(35)28(36)20-24)22-38(31(40)43-33(5,6)7)18-19-42-25-15-16-26-23(4)37-39(29(26)21-25)32(41)44-34(8,9)10/h14-17,20-21,30H,11-13,18-19,22,36H2,1-10H3
• InChIKey: FADKPXPBLZMUDJ-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.34
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate?

The IUPAC name of tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate (CID 67330025) is tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate.

What is the SMILES notation for tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate?

The canonical SMILES for tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate is CC[Si](CC)(CC)OC(CN(CCOc1ccc2c(C)nn(C(=O)OC(C)(C)C)c2c1)C(=O)OC(C)(C)C)c1ccc(Cl)c(N)c1.

What is the InChIKey of tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate?

The InChIKey is FADKPXPBLZMUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51ClN4O6Si/c1-11-46(12-2,13-3)45-30(24-14-17-27(35)28(36)20-24)22-38(31(40)43-33(5,6)7)18-19-42-25-15-16-26-23(4)37-39(29(26)21-25)32(41)44-34(8,9)10/h14-17,20-21,30H,11-13,18-19,22,36H2,1-10H3.

What are the key properties of tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate?

tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate has a molecular weight of 675.34 g/mol, XLogP of 8.74, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[2-[[2-(3-amino-4-chlorophenyl)-2-triethylsilyloxyethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]-3-methylindazole-1-carboxylate is sourced from PubChem (CID 67330025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).