2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-indol-1-ylpyridazin-3-one

C29H34ClN5O — CID 44586083

About 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-indol-1-ylpyridazin-3-one

2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-indol-1-ylpyridazin-3-one (PubChem CID 44586083) has the molecular formula C29H34ClN5O and a molecular weight of 504.08 g/mol. Its IUPAC name is 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-indol-1-ylpyridazin-3-one.

Molecular Properties

• Compound Name: 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-indol-1-ylpyridazin-3-one
• PubChem CID: 44586083
• Molecular Formula: C29H34ClN5O
• Molecular Weight: 504.08 g/mol
• Exact Mass: 503.25
• IUPAC Name: 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-indol-1-ylpyridazin-3-one
• SMILES: O=c1ccc(-n2ccc3ccccc32)nn1CCCCCCCN1CCN(c2ccccc2Cl)CC1
• InChI: InChI=1S/C29H34ClN5O/c30-25-11-5-7-13-27(25)33-22-20-32(21-23-33)17-8-2-1-3-9-18-35-29(36)15-14-28(31-35)34-19-16-24-10-4-6-12-26(24)34/h4-7,10-16,19H,1-3,8-9,17-18,20-23H2
• InChIKey: DMCIQQQVSKCJQJ-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 46.30 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.08
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-indol-1-ylpyridazin-3-one?

The IUPAC name of 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-indol-1-ylpyridazin-3-one (CID 44586083) is 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-indol-1-ylpyridazin-3-one.

What is the SMILES notation for 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-indol-1-ylpyridazin-3-one?

The canonical SMILES for 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-indol-1-ylpyridazin-3-one is O=c1ccc(-n2ccc3ccccc32)nn1CCCCCCCN1CCN(c2ccccc2Cl)CC1.

What is the InChIKey of 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-indol-1-ylpyridazin-3-one?

The InChIKey is DMCIQQQVSKCJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O/c30-25-11-5-7-13-27(25)33-22-20-32(21-23-33)17-8-2-1-3-9-18-35-29(36)15-14-28(31-35)34-19-16-24-10-4-6-12-26(24)34/h4-7,10-16,19H,1-3,8-9,17-18,20-23H2.

What are the key properties of 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-indol-1-ylpyridazin-3-one?

2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-indol-1-ylpyridazin-3-one has a molecular weight of 504.08 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-(2-chlorophenyl)piperazin-1-yl]heptyl]-6-indol-1-ylpyridazin-3-one is sourced from PubChem (CID 44586083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).