7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carboxylic acid

C41H44N6O5 — CID 22598957

About 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carboxylic acid

7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carboxylic acid (PubChem CID 22598957) has the molecular formula C41H44N6O5 and a molecular weight of 700.84 g/mol. Its IUPAC name is 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carboxylic acid
• PubChem CID: 22598957
• Molecular Formula: C41H44N6O5
• Molecular Weight: 700.84 g/mol
• Exact Mass: 700.34
• IUPAC Name: 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)NCCCOc1cc(C(=O)O)cc2cnn(CCCNc3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)c12
• InChI: InChI=1S/C41H44N6O5/c1-40(2,3)52-39(50)44-22-14-26-51-35-28-30(37(48)49)27-31-29-45-47(36(31)35)24-13-21-42-38-43-23-25-46(38)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-12,15-20,23,25,27-29H,13-14,21-22,24,26H2,1-3H3,(H,42,43)(H,44,50)(H,48,49)
• InChIKey: OGIUPQJCXOFBTL-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 132.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.84
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carboxylic acid?

The IUPAC name of 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carboxylic acid (CID 22598957) is 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carboxylic acid.

What is the SMILES notation for 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carboxylic acid?

The canonical SMILES for 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carboxylic acid is CC(C)(C)OC(=O)NCCCOc1cc(C(=O)O)cc2cnn(CCCNc3nccn3C(c3ccccc3)(c3ccccc3)c3ccccc3)c12.

What is the InChIKey of 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carboxylic acid?

The InChIKey is OGIUPQJCXOFBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N6O5/c1-40(2,3)52-39(50)44-22-14-26-51-35-28-30(37(48)49)27-31-29-45-47(36(31)35)24-13-21-42-38-43-23-25-46(38)41(32-15-7-4-8-16-32,33-17-9-5-10-18-33)34-19-11-6-12-20-34/h4-12,15-20,23,25,27-29H,13-14,21-22,24,26H2,1-3H3,(H,42,43)(H,44,50)(H,48,49).

What are the key properties of 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carboxylic acid?

7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carboxylic acid has a molecular weight of 700.84 g/mol, XLogP of 7.57, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-1-[3-[(1-tritylimidazol-2-yl)amino]propyl]indazole-5-carboxylic acid is sourced from PubChem (CID 22598957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).