About 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3-phenylmethoxybenzoyl]indol-1-yl]butanoic acid
4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3-phenylmethoxybenzoyl]indol-1-yl]butanoic acid (PubChem CID 19085589) has the molecular formula C40H43N3O6
and a molecular weight of 661.80 g/mol. Its IUPAC name is 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3-phenylmethoxybenzoyl]indol-1-yl]butanoic acid.
Molecular Properties
| Compound Name | 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3-phenylmethoxybenzoyl]indol-1-yl]butanoic acid |
|---|
| PubChem CID | 19085589 |
|---|
| Molecular Formula | C40H43N3O6 |
|---|
| Molecular Weight | 661.80 g/mol |
|---|
| Exact Mass | 661.32 |
|---|
| IUPAC Name | 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3-phenylmethoxybenzoyl]indol-1-yl]butanoic acid |
|---|
| SMILES | COc1ccccc1N1CCN(CCCOc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2OCc2ccccc2)CC1 |
|---|
| InChI | InChI=1S/C40H43N3O6/c1-47-36-16-8-7-15-35(36)42-24-22-41(23-25-42)20-10-26-48-37-19-18-31(27-38(37)49-29-30-11-3-2-4-12-30)40(46)33-28-43(21-9-17-39(44)45)34-14-6-5-13-32(33)34/h2-8,11-16,18-19,27-28H,9-10,17,20-26,29H2,1H3,(H,44,45) |
|---|
| InChIKey | PWGKDARGXJMRHC-UHFFFAOYSA-N |
|---|
| XLogP | 6.92 |
|---|
| TPSA | 93.47 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 16 |
|---|
| Heavy Atoms | 49 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 661.80 |
| LogP ≤ 5 | 6.92 |
| 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-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3-phenylmethoxybenzoyl]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-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3-phenylmethoxybenzoyl]indol-1-yl]butanoic acid?
The IUPAC name of 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3-phenylmethoxybenzoyl]indol-1-yl]butanoic acid (CID 19085589) is 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3-phenylmethoxybenzoyl]indol-1-yl]butanoic acid.
What is the SMILES notation for 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3-phenylmethoxybenzoyl]indol-1-yl]butanoic acid?
The canonical SMILES for 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3-phenylmethoxybenzoyl]indol-1-yl]butanoic acid is COc1ccccc1N1CCN(CCCOc2ccc(C(=O)c3cn(CCCC(=O)O)c4ccccc34)cc2OCc2ccccc2)CC1.
What is the InChIKey of 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3-phenylmethoxybenzoyl]indol-1-yl]butanoic acid?
The InChIKey is PWGKDARGXJMRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N3O6/c1-47-36-16-8-7-15-35(36)42-24-22-41(23-25-42)20-10-26-48-37-19-18-31(27-38(37)49-29-30-11-3-2-4-12-30)40(46)33-28-43(21-9-17-39(44)45)34-14-6-5-13-32(33)34/h2-8,11-16,18-19,27-28H,9-10,17,20-26,29H2,1H3,(H,44,45).
What are the key properties of 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3-phenylmethoxybenzoyl]indol-1-yl]butanoic acid?
4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3-phenylmethoxybenzoyl]indol-1-yl]butanoic acid has a molecular weight of 661.80 g/mol, XLogP of 6.92, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]-3-phenylmethoxybenzoyl]indol-1-yl]butanoic acid is sourced from PubChem (CID 19085589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).