3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol

C23H17N9O3 — CID 135939450

About 3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol

3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol (PubChem CID 135939450) has the molecular formula C23H17N9O3 and a molecular weight of 467.45 g/mol. Its IUPAC name is 3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol.

Molecular Properties

• Compound Name: 3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol
• PubChem CID: 135939450
• Molecular Formula: C23H17N9O3
• Molecular Weight: 467.45 g/mol
• Exact Mass: 467.15
• IUPAC Name: 3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol
• SMILES: O=[N+]([O-])c1ccc(Nc2nc(/N=N/c3c(O)[nH]c4ccccc34)nc(Nc3ccccc3)n2)cc1
• InChI: InChI=1S/C23H17N9O3/c33-20-19(17-8-4-5-9-18(17)26-20)30-31-23-28-21(24-14-6-2-1-3-7-14)27-22(29-23)25-15-10-12-16(13-11-15)32(34)35/h1-13,26,33H,(H2,24,25,27,28,29)/b31-30+
• InChIKey: YUJZDVXDVKXLCG-NVQSTNCTSA-N
• XLogP: 5.87
• TPSA: 166.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.45
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol?

The IUPAC name of 3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol (CID 135939450) is 3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol.

What is the SMILES notation for 3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol?

The canonical SMILES for 3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol is O=[N+]([O-])c1ccc(Nc2nc(/N=N/c3c(O)[nH]c4ccccc34)nc(Nc3ccccc3)n2)cc1.

What is the InChIKey of 3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol?

The InChIKey is YUJZDVXDVKXLCG-NVQSTNCTSA-N. The full InChI is InChI=1S/C23H17N9O3/c33-20-19(17-8-4-5-9-18(17)26-20)30-31-23-28-21(24-14-6-2-1-3-7-14)27-22(29-23)25-15-10-12-16(13-11-15)32(34)35/h1-13,26,33H,(H2,24,25,27,28,29)/b31-30+.

What are the key properties of 3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol?

3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol has a molecular weight of 467.45 g/mol, XLogP of 5.87, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-anilino-6-(4-nitroanilino)-1,3,5-triazin-2-yl]diazenyl]-1H-indol-2-ol is sourced from PubChem (CID 135939450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).