3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C28H28ClN5O — CID 118499187

About 3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 118499187) has the molecular formula C28H28ClN5O and a molecular weight of 486.02 g/mol. Its IUPAC name is 3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
• PubChem CID: 118499187
• Molecular Formula: C28H28ClN5O
• Molecular Weight: 486.02 g/mol
• Exact Mass: 485.20
• IUPAC Name: 3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
• SMILES: N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(Oc5ncccc5Cl)cc4)CC3)c2c1
• InChI: InChI=1S/C28H28ClN5O/c29-26-5-3-12-31-28(26)35-24-9-7-23(8-10-24)34-16-14-33(15-17-34)13-2-1-4-22-20-32-27-11-6-21(19-30)18-25(22)27/h3,5-12,18,20,32H,1-2,4,13-17H2
• InChIKey: SSWAJUDHPBEGGI-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 68.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.02
LogP ≤ 5	6.03
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-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

The IUPAC name of 3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 118499187) is 3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

What is the SMILES notation for 3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

The canonical SMILES for 3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc(Oc5ncccc5Cl)cc4)CC3)c2c1.

What is the InChIKey of 3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

The InChIKey is SSWAJUDHPBEGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O/c29-26-5-3-12-31-28(26)35-24-9-7-23(8-10-24)34-16-14-33(15-17-34)13-2-1-4-22-20-32-27-11-6-21(19-30)18-25(22)27/h3,5-12,18,20,32H,1-2,4,13-17H2.

What are the key properties of 3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?

3-[4-[4-[4-[(3-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 486.02 g/mol, XLogP of 6.03, 8 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-chloro-2-pyridinyl)oxy]phenyl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 118499187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).