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

C36H43N5OS — CID 166631374

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

3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 166631374) has the molecular formula C36H43N5OS and a molecular weight of 593.84 g/mol. Its IUPAC name is 3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
• PubChem CID: 166631374
• Molecular Formula: C36H43N5OS
• Molecular Weight: 593.84 g/mol
• Exact Mass: 593.32
• IUPAC Name: 3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
• SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1
• InChI: InChI=1S/C36H43N5OS/c37-24-29-4-10-35-34(23-29)32(25-38-35)3-1-2-15-39-18-20-41(21-19-39)33-8-6-31(7-9-33)36(42)11-5-28-12-16-40(17-13-28)26-30-14-22-43-27-30/h4,6-10,14,22-23,25,27-28,38H,1-3,5,11-13,15-21,26H2
• InChIKey: FJSLNYNYGJRYEB-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 66.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.84
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
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 3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

The IUPAC name of 3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 166631374) is 3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

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

The canonical SMILES for 3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccsc6)CC5)cc4)CC3)c2c1.

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

The InChIKey is FJSLNYNYGJRYEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N5OS/c37-24-29-4-10-35-34(23-29)32(25-38-35)3-1-2-15-39-18-20-41(21-19-39)33-8-6-31(7-9-33)36(42)11-5-28-12-16-40(17-13-28)26-30-14-22-43-27-30/h4,6-10,14,22-23,25,27-28,38H,1-3,5,11-13,15-21,26H2.

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

3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 593.84 g/mol, XLogP of 7.12, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[4-[3-[1-(thiophen-3-ylmethyl)piperidin-4-yl]propanoyl]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 166631374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).