3-[4-[4-[3-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C₃₈H₄₅N₅O — CID 166625247

About 3-[4-[4-[3-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-[3-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 166625247) has the molecular formula C₃₈H₄₅N₅O and a molecular weight of 587.81 g/mol. Its IUPAC name is 3-[4-[4-[3-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[3-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
• PubChem CID: 166625247
• Molecular Formula: C₃₈H₄₅N₅O
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.36
• IUPAC Name: 3-[4-[4-[3-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
• SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)c4)CC3)c2c1
• InChI: InChI=1S/C38H45N5O/c39-27-32-12-14-37-36(25-32)34(28-40-37)9-4-5-18-41-21-23-43(24-22-41)35-11-6-10-33(26-35)38(44)15-13-30-16-19-42(20-17-30)29-31-7-2-1-3-8-31/h1-3,6-8,10-12,14,25-26,28,30,40H,4-5,9,13,15-24,29H2
• InChIKey: XZWIGRIXJBNFGX-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 66.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.81
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

The IUPAC name of 3-[4-[4-[3-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 166625247) is 3-[4-[4-[3-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

What is the SMILES notation for 3-[4-[4-[3-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

The canonical SMILES for 3-[4-[4-[3-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4cccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)c4)CC3)c2c1.

What is the InChIKey of 3-[4-[4-[3-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

The InChIKey is XZWIGRIXJBNFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N5O/c39-27-32-12-14-37-36(25-32)34(28-40-37)9-4-5-18-41-21-23-43(24-22-41)35-11-6-10-33(26-35)38(44)15-13-30-16-19-42(20-17-30)29-31-7-2-1-3-8-31/h1-3,6-8,10-12,14,25-26,28,30,40H,4-5,9,13,15-24,29H2.

What are the key properties of 3-[4-[4-[3-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

3-[4-[4-[3-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 587.81 g/mol, XLogP of 7.06, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[3-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 166625247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166625247 — identifiers, structure, computed properties (public domain)

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