About 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid
4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid (PubChem CID 19085545) has the molecular formula C41H45N3O6
and a molecular weight of 675.83 g/mol. Its IUPAC name is 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid.
Molecular Properties
| Compound Name | 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid |
|---|
| PubChem CID | 19085545 |
|---|
| Molecular Formula | C41H45N3O6 |
|---|
| Molecular Weight | 675.83 g/mol |
|---|
| Exact Mass | 675.33 |
|---|
| IUPAC Name | 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid |
|---|
| SMILES | COc1ccccc1N1CCN(CCCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2OCc2ccc(C)cc2)CC1 |
|---|
| InChI | InChI=1S/C41H45N3O6/c1-30-14-16-31(17-15-30)29-50-38-19-18-32(41(47)34-28-44(21-7-13-40(45)46)35-10-4-3-9-33(34)35)27-39(38)49-26-8-20-42-22-24-43(25-23-42)36-11-5-6-12-37(36)48-2/h3-6,9-12,14-19,27-28H,7-8,13,20-26,29H2,1-2H3,(H,45,46) |
|---|
| InChIKey | LEDULXVFRNTQTF-UHFFFAOYSA-N |
|---|
| XLogP | 7.22 |
|---|
| TPSA | 93.47 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 50 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 675.83 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid (CID 19085545) is 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid is COc1ccccc1N1CCN(CCCOc2cc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)ccc2OCc2ccc(C)cc2)CC1.
What is the InChIKey of 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?
The InChIKey is LEDULXVFRNTQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45N3O6/c1-30-14-16-31(17-15-30)29-50-38-19-18-32(41(47)34-28-44(21-7-13-40(45)46)35-10-4-3-9-33(34)35)27-39(38)49-26-8-20-42-22-24-43(25-23-42)36-11-5-6-12-37(36)48-2/h3-6,9-12,14-19,27-28H,7-8,13,20-26,29H2,1-2H3,(H,45,46).
What are the key properties of 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid?
4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid has a molecular weight of 675.83 g/mol, XLogP of 7.22, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-4-[(4-methylphenyl)methoxy]benzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 19085545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).