potassium 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoate

C40H42KN3O5 — CID 23700470

About potassium 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoate

potassium 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoate (PubChem CID 23700470) has the molecular formula C40H42KN3O5 and a molecular weight of 683.89 g/mol. Its IUPAC name is potassium 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoate.

Molecular Properties

• Compound Name: potassium 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoate
• PubChem CID: 23700470
• Molecular Formula: C40H42KN3O5
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.28
• IUPAC Name: potassium 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoate
• SMILES: COc1ccccc1N1CCN(CCC(Oc2ccc(C(=O)c3cn(CCCC(=O)[O-])c4ccccc34)cc2)c2ccc(C)cc2)CC1.[K+]
• InChI: InChI=1S/C40H43N3O5.K/c1-29-13-15-30(16-14-29)37(21-23-41-24-26-42(27-25-41)36-10-5-6-11-38(36)47-2)48-32-19-17-31(18-20-32)40(46)34-28-43(22-7-12-39(44)45)35-9-4-3-8-33(34)35;/h3-6,8-11,13-20,28,37H,7,12,21-27H2,1-2H3,(H,44,45);/q;+1/p-1
• InChIKey: WJXFXLOWHYKTLP-UHFFFAOYSA-M
• XLogP: 3.06
• TPSA: 87.07 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of potassium 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoate (CID 23700470) is potassium 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoate.

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

The canonical SMILES for potassium 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoate is COc1ccccc1N1CCN(CCC(Oc2ccc(C(=O)c3cn(CCCC(=O)[O-])c4ccccc34)cc2)c2ccc(C)cc2)CC1.[K+].

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

The InChIKey is WJXFXLOWHYKTLP-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H43N3O5.K/c1-29-13-15-30(16-14-29)37(21-23-41-24-26-42(27-25-41)36-10-5-6-11-38(36)47-2)48-32-19-17-31(18-20-32)40(46)34-28-43(22-7-12-39(44)45)35-9-4-3-8-33(34)35;/h3-6,8-11,13-20,28,37H,7,12,21-27H2,1-2H3,(H,44,45);/q;+1/p-1.

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

potassium 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoate has a molecular weight of 683.89 g/mol, XLogP of 3.06, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]benzoyl]indol-1-yl]butanoate is sourced from PubChem (CID 23700470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).