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

C42H46KN3O6 — CID 23700483

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

potassium 4-[3-[4-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]-3-methoxybenzoyl]indol-1-yl]butanoate (PubChem CID 23700483) has the molecular formula C42H46KN3O6 and a molecular weight of 727.94 g/mol. Its IUPAC name is potassium 4-[3-[4-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]-3-methoxybenzoyl]indol-1-yl]butanoate.

Molecular Properties

• Compound Name: potassium 4-[3-[4-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]-3-methoxybenzoyl]indol-1-yl]butanoate
• PubChem CID: 23700483
• Molecular Formula: C42H46KN3O6
• Molecular Weight: 727.94 g/mol
• Exact Mass: 727.30
• IUPAC Name: potassium 4-[3-[4-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]-3-methoxybenzoyl]indol-1-yl]butanoate
• SMILES: CCOc1ccccc1N1CCN(CCC(Oc2ccc(C(=O)c3cn(CCCC(=O)[O-])c4ccccc34)cc2OC)c2ccc(C)cc2)CC1.[K+]
• InChI: InChI=1S/C42H47N3O6.K/c1-4-50-38-13-8-7-12-36(38)44-26-24-43(25-27-44)23-21-37(31-17-15-30(2)16-18-31)51-39-20-19-32(28-40(39)49-3)42(48)34-29-45(22-9-14-41(46)47)35-11-6-5-10-33(34)35;/h5-8,10-13,15-20,28-29,37H,4,9,14,21-27H2,1-3H3,(H,46,47);/q;+1/p-1
• InChIKey: CGMSTESZXWIUQN-UHFFFAOYSA-M
• XLogP: 3.45
• TPSA: 96.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	727.94
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of potassium 4-[3-[4-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]-3-methoxybenzoyl]indol-1-yl]butanoate (CID 23700483) is potassium 4-[3-[4-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]-3-methoxybenzoyl]indol-1-yl]butanoate.

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

The canonical SMILES for potassium 4-[3-[4-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]-3-methoxybenzoyl]indol-1-yl]butanoate is CCOc1ccccc1N1CCN(CCC(Oc2ccc(C(=O)c3cn(CCCC(=O)[O-])c4ccccc34)cc2OC)c2ccc(C)cc2)CC1.[K+].

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

The InChIKey is CGMSTESZXWIUQN-UHFFFAOYSA-M. The full InChI is InChI=1S/C42H47N3O6.K/c1-4-50-38-13-8-7-12-36(38)44-26-24-43(25-27-44)23-21-37(31-17-15-30(2)16-18-31)51-39-20-19-32(28-40(39)49-3)42(48)34-29-45(22-9-14-41(46)47)35-11-6-5-10-33(34)35;/h5-8,10-13,15-20,28-29,37H,4,9,14,21-27H2,1-3H3,(H,46,47);/q;+1/p-1.

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

potassium 4-[3-[4-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]-3-methoxybenzoyl]indol-1-yl]butanoate has a molecular weight of 727.94 g/mol, XLogP of 3.45, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for potassium 4-[3-[4-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-1-(4-methylphenyl)propoxy]-3-methoxybenzoyl]indol-1-yl]butanoate is sourced from PubChem (CID 23700483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).