About methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenyl-1H-indol-3-yl)methyl]phenyl]methyl]amino]phenyl]propanoate
methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenyl-1H-indol-3-yl)methyl]phenyl]methyl]amino]phenyl]propanoate (PubChem CID 23157644) has the molecular formula C38H33N3O6S
and a molecular weight of 659.76 g/mol. Its IUPAC name is methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenyl-1H-indol-3-yl)methyl]phenyl]methyl]amino]phenyl]propanoate.
Molecular Properties
| Compound Name | methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenyl-1H-indol-3-yl)methyl]phenyl]methyl]amino]phenyl]propanoate |
|---|
| PubChem CID | 23157644 |
|---|
| Molecular Formula | C38H33N3O6S |
|---|
| Molecular Weight | 659.76 g/mol |
|---|
| Exact Mass | 659.21 |
|---|
| IUPAC Name | methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenyl-1H-indol-3-yl)methyl]phenyl]methyl]amino]phenyl]propanoate |
|---|
| SMILES | COC(=O)CCc1ccc(N(Cc2ccc(Cc3c(-c4ccccc4)[nH]c4ccccc34)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1 |
|---|
| InChI | InChI=1S/C38H33N3O6S/c1-47-37(42)24-21-27-19-22-31(23-20-27)40(48(45,46)36-14-8-7-13-35(36)41(43)44)26-29-17-15-28(16-18-29)25-33-32-11-5-6-12-34(32)39-38(33)30-9-3-2-4-10-30/h2-20,22-23,39H,21,24-26H2,1H3 |
|---|
| InChIKey | RHXZLZCXBFLSAR-UHFFFAOYSA-N |
|---|
| XLogP | 7.84 |
|---|
| TPSA | 122.61 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 12 |
|---|
| Heavy Atoms | 48 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 659.76 |
| LogP ≤ 5 | 7.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenyl-1H-indol-3-yl)methyl]phenyl]methyl]amino]phenyl]propanoate 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 methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenyl-1H-indol-3-yl)methyl]phenyl]methyl]amino]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenyl-1H-indol-3-yl)methyl]phenyl]methyl]amino]phenyl]propanoate (CID 23157644) is methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenyl-1H-indol-3-yl)methyl]phenyl]methyl]amino]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenyl-1H-indol-3-yl)methyl]phenyl]methyl]amino]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenyl-1H-indol-3-yl)methyl]phenyl]methyl]amino]phenyl]propanoate is COC(=O)CCc1ccc(N(Cc2ccc(Cc3c(-c4ccccc4)[nH]c4ccccc34)cc2)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenyl-1H-indol-3-yl)methyl]phenyl]methyl]amino]phenyl]propanoate?
The InChIKey is RHXZLZCXBFLSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O6S/c1-47-37(42)24-21-27-19-22-31(23-20-27)40(48(45,46)36-14-8-7-13-35(36)41(43)44)26-29-17-15-28(16-18-29)25-33-32-11-5-6-12-34(32)39-38(33)30-9-3-2-4-10-30/h2-20,22-23,39H,21,24-26H2,1H3.
What are the key properties of methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenyl-1H-indol-3-yl)methyl]phenyl]methyl]amino]phenyl]propanoate?
methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenyl-1H-indol-3-yl)methyl]phenyl]methyl]amino]phenyl]propanoate has a molecular weight of 659.76 g/mol, XLogP of 7.84, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2-nitrophenyl)sulfonyl-[[4-[(2-phenyl-1H-indol-3-yl)methyl]phenyl]methyl]amino]phenyl]propanoate is sourced from PubChem (CID 23157644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).