2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide

C34H34N6O4 — CID 117087767

About 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide

2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide (PubChem CID 117087767) has the molecular formula C34H34N6O4 and a molecular weight of 590.68 g/mol. Its IUPAC name is 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide
• PubChem CID: 117087767
• Molecular Formula: C34H34N6O4
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.26
• IUPAC Name: 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide
• SMILES: O=C(Cc1cn(-c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nn2)c2ccccc12)NCCOc1ccccc1
• InChI: InChI=1S/C34H34N6O4/c41-34(35-14-19-42-27-6-2-1-3-7-27)21-26-23-40(29-9-5-4-8-28(26)29)33-13-12-32(36-37-33)39-17-15-38(16-18-39)22-25-10-11-30-31(20-25)44-24-43-30/h1-13,20,23H,14-19,21-22,24H2,(H,35,41)
• InChIKey: LDRIPHYSHCWILW-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 93.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide?

The IUPAC name of 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide (CID 117087767) is 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide.

What is the SMILES notation for 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide?

The canonical SMILES for 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide is O=C(Cc1cn(-c2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)nn2)c2ccccc12)NCCOc1ccccc1.

What is the InChIKey of 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide?

The InChIKey is LDRIPHYSHCWILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O4/c41-34(35-14-19-42-27-6-2-1-3-7-27)21-26-23-40(29-9-5-4-8-28(26)29)33-13-12-32(36-37-33)39-17-15-38(16-18-39)22-25-10-11-30-31(20-25)44-24-43-30/h1-13,20,23H,14-19,21-22,24H2,(H,35,41).

What are the key properties of 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide?

2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide has a molecular weight of 590.68 g/mol, XLogP of 4.21, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]pyridazin-3-yl]indol-3-yl]-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 117087767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).