potassium 4-[3-[3-methoxy-4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpentoxy]benzoyl]indol-1-yl]butanoate

C42H46KN3O6 — CID 23700469

About potassium 4-[3-[3-methoxy-4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpentoxy]benzoyl]indol-1-yl]butanoate

potassium 4-[3-[3-methoxy-4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpentoxy]benzoyl]indol-1-yl]butanoate (PubChem CID 23700469) has the molecular formula C42H46KN3O6 and a molecular weight of 727.94 g/mol. Its IUPAC name is potassium 4-[3-[3-methoxy-4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpentoxy]benzoyl]indol-1-yl]butanoate.

Molecular Properties

• Compound Name: potassium 4-[3-[3-methoxy-4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpentoxy]benzoyl]indol-1-yl]butanoate
• PubChem CID: 23700469
• Molecular Formula: C42H46KN3O6
• Molecular Weight: 727.94 g/mol
• Exact Mass: 727.30
• IUPAC Name: potassium 4-[3-[3-methoxy-4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpentoxy]benzoyl]indol-1-yl]butanoate
• SMILES: COc1cc(C(=O)c2cn(CCCC(=O)[O-])c3ccccc23)ccc1OC(CCCCN1CCN(c2ccccc2OC)CC1)c1ccccc1.[K+]
• InChI: InChI=1S/C42H47N3O6.K/c1-49-38-19-9-8-17-36(38)44-27-25-43(26-28-44)23-11-10-18-37(31-13-4-3-5-14-31)51-39-22-21-32(29-40(39)50-2)42(48)34-30-45(24-12-20-41(46)47)35-16-7-6-15-33(34)35;/h3-9,13-17,19,21-22,29-30,37H,10-12,18,20,23-28H2,1-2H3,(H,46,47);/q;+1/p-1
• InChIKey: VUYDAGNSZMLOKL-UHFFFAOYSA-M
• XLogP: 3.54
• TPSA: 96.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.94
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of potassium 4-[3-[3-methoxy-4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpentoxy]benzoyl]indol-1-yl]butanoate?

The IUPAC name of potassium 4-[3-[3-methoxy-4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpentoxy]benzoyl]indol-1-yl]butanoate (CID 23700469) is potassium 4-[3-[3-methoxy-4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpentoxy]benzoyl]indol-1-yl]butanoate.

What is the SMILES notation for potassium 4-[3-[3-methoxy-4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpentoxy]benzoyl]indol-1-yl]butanoate?

The canonical SMILES for potassium 4-[3-[3-methoxy-4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpentoxy]benzoyl]indol-1-yl]butanoate is COc1cc(C(=O)c2cn(CCCC(=O)[O-])c3ccccc23)ccc1OC(CCCCN1CCN(c2ccccc2OC)CC1)c1ccccc1.[K+].

What is the InChIKey of potassium 4-[3-[3-methoxy-4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpentoxy]benzoyl]indol-1-yl]butanoate?

The InChIKey is VUYDAGNSZMLOKL-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H47N3O6.K/c1-49-38-19-9-8-17-36(38)44-27-25-43(26-28-44)23-11-10-18-37(31-13-4-3-5-14-31)51-39-22-21-32(29-40(39)50-2)42(48)34-30-45(24-12-20-41(46)47)35-16-7-6-15-33(34)35;/h3-9,13-17,19,21-22,29-30,37H,10-12,18,20,23-28H2,1-2H3,(H,46,47);/q;+1/p-1.

What are the key properties of potassium 4-[3-[3-methoxy-4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpentoxy]benzoyl]indol-1-yl]butanoate?

potassium 4-[3-[3-methoxy-4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpentoxy]benzoyl]indol-1-yl]butanoate has a molecular weight of 727.94 g/mol, XLogP of 3.54, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 4-[3-[3-methoxy-4-[5-[4-(2-methoxyphenyl)piperazin-1-yl]-1-phenylpentoxy]benzoyl]indol-1-yl]butanoate is sourced from PubChem (CID 23700469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).