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

C38H45N5O — CID 163196365

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

3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 163196365) has the molecular formula C38H45N5O and a molecular weight of 587.81 g/mol. Its IUPAC name is 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
• PubChem CID: 163196365
• Molecular Formula: C38H45N5O
• Molecular Weight: 587.81 g/mol
• Exact Mass: 587.36
• IUPAC Name: 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
• SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
• InChI: InChI=1S/C38H45N5O/c39-27-32-9-15-37-36(26-32)34(28-40-37)8-4-5-19-41-22-24-43(25-23-41)35-13-11-33(12-14-35)38(44)16-10-30-17-20-42(21-18-30)29-31-6-2-1-3-7-31/h1-3,6-7,9,11-15,26,28,30,40H,4-5,8,10,16-25,29H2
• InChIKey: GAESUMXHPCHJKQ-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-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

The IUPAC name of 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 163196365) is 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

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

The canonical SMILES for 3-[4-[4-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1.

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

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

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

3-[4-[4-[4-[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-[4-[3-(1-benzylpiperidin-4-yl)propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 163196365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).