(1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate

C25H28N10O3 — CID 129300731

About (1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate

(1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate (PubChem CID 129300731) has the molecular formula C25H28N10O3 and a molecular weight of 516.57 g/mol. Its IUPAC name is (1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate.

Molecular Properties

• Compound Name: (1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate
• PubChem CID: 129300731
• Molecular Formula: C25H28N10O3
• Molecular Weight: 516.57 g/mol
• Exact Mass: 516.23
• IUPAC Name: (1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate
• SMILES: CC(C)(CN=[N+]=[N-])OC(=O)n1cc2c(n1)CCC(N(C(=O)c1cccc3c1ccn3CN=[N+]=[N-])C1CC1)C2
• InChI: InChI=1S/C25H28N10O3/c1-25(2,14-28-31-26)38-24(37)34-13-16-12-18(8-9-21(16)30-34)35(17-6-7-17)23(36)20-4-3-5-22-19(20)10-11-33(22)15-29-32-27/h3-5,10-11,13,17-18H,6-9,12,14-15H2,1-2H3
• InChIKey: CPUSYYPFPZGFQO-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 166.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate?

The IUPAC name of (1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate (CID 129300731) is (1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate.

What is the SMILES notation for (1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate?

The canonical SMILES for (1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate is CC(C)(CN=[N+]=[N-])OC(=O)n1cc2c(n1)CCC(N(C(=O)c1cccc3c1ccn3CN=[N+]=[N-])C1CC1)C2.

What is the InChIKey of (1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate?

The InChIKey is CPUSYYPFPZGFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N10O3/c1-25(2,14-28-31-26)38-24(37)34-13-16-12-18(8-9-21(16)30-34)35(17-6-7-17)23(36)20-4-3-5-22-19(20)10-11-33(22)15-29-32-27/h3-5,10-11,13,17-18H,6-9,12,14-15H2,1-2H3.

What are the key properties of (1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate?

(1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate has a molecular weight of 516.57 g/mol, XLogP of 5.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-azido-2-methylpropan-2-yl) 5-[[1-(azidomethyl)indole-4-carbonyl]-cyclopropylamino]-4,5,6,7-tetrahydroindazole-2-carboxylate is sourced from PubChem (CID 129300731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).