2-[1-[6-[(1-methylbenzimidazol-2-yl)amino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide

C30H27N7O2 — CID 117093374

About 2-[1-[6-[(1-methylbenzimidazol-2-yl)amino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide

2-[1-[6-[(1-methylbenzimidazol-2-yl)amino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide (PubChem CID 117093374) has the molecular formula C30H27N7O2 and a molecular weight of 517.59 g/mol. Its IUPAC name is 2-[1-[6-[(1-methylbenzimidazol-2-yl)amino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[6-[(1-methylbenzimidazol-2-yl)amino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide
• PubChem CID: 117093374
• Molecular Formula: C30H27N7O2
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.22
• IUPAC Name: 2-[1-[6-[(1-methylbenzimidazol-2-yl)amino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide
• SMILES: Cn1c(Nc2ccc(-n3cc(CC(=O)NCCOc4ccccc4)c4ccccc43)nn2)nc2ccccc21
• InChI: InChI=1S/C30H27N7O2/c1-36-26-14-8-6-12-24(26)32-30(36)33-27-15-16-28(35-34-27)37-20-21(23-11-5-7-13-25(23)37)19-29(38)31-17-18-39-22-9-3-2-4-10-22/h2-16,20H,17-19H2,1H3,(H,31,38)(H,32,33,34)
• InChIKey: OIMMVWKTQVIFOF-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[(1-methylbenzimidazol-2-yl)amino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide?

The IUPAC name of 2-[1-[6-[(1-methylbenzimidazol-2-yl)amino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide (CID 117093374) is 2-[1-[6-[(1-methylbenzimidazol-2-yl)amino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide.

What is the SMILES notation for 2-[1-[6-[(1-methylbenzimidazol-2-yl)amino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide?

The canonical SMILES for 2-[1-[6-[(1-methylbenzimidazol-2-yl)amino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide is Cn1c(Nc2ccc(-n3cc(CC(=O)NCCOc4ccccc4)c4ccccc43)nn2)nc2ccccc21.

What is the InChIKey of 2-[1-[6-[(1-methylbenzimidazol-2-yl)amino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide?

The InChIKey is OIMMVWKTQVIFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O2/c1-36-26-14-8-6-12-24(26)32-30(36)33-27-15-16-28(35-34-27)37-20-21(23-11-5-7-13-25(23)37)19-29(38)31-17-18-39-22-9-3-2-4-10-22/h2-16,20H,17-19H2,1H3,(H,31,38)(H,32,33,34).

What are the key properties of 2-[1-[6-[(1-methylbenzimidazol-2-yl)amino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide?

2-[1-[6-[(1-methylbenzimidazol-2-yl)amino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide has a molecular weight of 517.59 g/mol, XLogP of 4.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[(1-methylbenzimidazol-2-yl)amino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 117093374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).