2-[1-[6-[3-(dimethylamino)anilino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide

C30H30N6O2 — CID 117086977

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

2-[1-[6-[3-(dimethylamino)anilino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide (PubChem CID 117086977) has the molecular formula C30H30N6O2 and a molecular weight of 506.61 g/mol. Its IUPAC name is 2-[1-[6-[3-(dimethylamino)anilino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[6-[3-(dimethylamino)anilino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide
• PubChem CID: 117086977
• Molecular Formula: C30H30N6O2
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.24
• IUPAC Name: 2-[1-[6-[3-(dimethylamino)anilino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide
• SMILES: CN(C)c1cccc(Nc2ccc(-n3cc(CC(=O)NCCOc4ccccc4)c4ccccc43)nn2)c1
• InChI: InChI=1S/C30H30N6O2/c1-35(2)24-10-8-9-23(20-24)32-28-15-16-29(34-33-28)36-21-22(26-13-6-7-14-27(26)36)19-30(37)31-17-18-38-25-11-4-3-5-12-25/h3-16,20-21H,17-19H2,1-2H3,(H,31,37)(H,32,33)
• InChIKey: OSGZISMVZRHJAU-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 84.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[3-(dimethylamino)anilino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide?

The IUPAC name of 2-[1-[6-[3-(dimethylamino)anilino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide (CID 117086977) is 2-[1-[6-[3-(dimethylamino)anilino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide.

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

The canonical SMILES for 2-[1-[6-[3-(dimethylamino)anilino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide is CN(C)c1cccc(Nc2ccc(-n3cc(CC(=O)NCCOc4ccccc4)c4ccccc43)nn2)c1.

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

The InChIKey is OSGZISMVZRHJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N6O2/c1-35(2)24-10-8-9-23(20-24)32-28-15-16-29(34-33-28)36-21-22(26-13-6-7-14-27(26)36)19-30(37)31-17-18-38-25-11-4-3-5-12-25/h3-16,20-21H,17-19H2,1-2H3,(H,31,37)(H,32,33).

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

2-[1-[6-[3-(dimethylamino)anilino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide has a molecular weight of 506.61 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[3-(dimethylamino)anilino]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 117086977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).