About [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium
[2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium (PubChem CID 163433037) has the molecular formula C33H33IN7O4+
and a molecular weight of 718.58 g/mol. Its IUPAC name is [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium.
Molecular Properties
| Compound Name | [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium |
|---|
| PubChem CID | 163433037 |
|---|
| Molecular Formula | C33H33IN7O4+ |
|---|
| Molecular Weight | 718.58 g/mol |
|---|
| Exact Mass | 718.16 |
|---|
| IUPAC Name | [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium |
|---|
| SMILES | CN1CCN(C(=O)c2ccc3[nH]c(C(=O)c4cnn(-c5ccc(Oc6ccccc6C(=O)N(C)C)cc5[IH+])c4N)cc3c2)CC1 |
|---|
| InChI | InChI=1S/C33H32IN7O4/c1-38(2)33(44)23-6-4-5-7-29(23)45-22-9-11-28(25(34)18-22)41-31(35)24(19-36-41)30(42)27-17-21-16-20(8-10-26(21)37-27)32(43)40-14-12-39(3)13-15-40/h4-11,16-19,34H,12-15H2,1-3H3,(H2-,35,36,37,42,43)/p+1 |
|---|
| InChIKey | ASDBJLSOPITOHO-UHFFFAOYSA-O |
|---|
| XLogP | 0.50 |
|---|
| TPSA | 129.79 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 45 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 718.58 |
| LogP ≤ 5 | 0.50 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'iodine', 'substructure': 'N/A'} |
|---|
Analyze [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium 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 [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium?
The IUPAC name of [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium (CID 163433037) is [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium.
What is the SMILES notation for [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium?
The canonical SMILES for [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium is CN1CCN(C(=O)c2ccc3[nH]c(C(=O)c4cnn(-c5ccc(Oc6ccccc6C(=O)N(C)C)cc5[IH+])c4N)cc3c2)CC1.
What is the InChIKey of [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium?
The InChIKey is ASDBJLSOPITOHO-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H32IN7O4/c1-38(2)33(44)23-6-4-5-7-29(23)45-22-9-11-28(25(34)18-22)41-31(35)24(19-36-41)30(42)27-17-21-16-20(8-10-26(21)37-27)32(43)40-14-12-39(3)13-15-40/h4-11,16-19,34H,12-15H2,1-3H3,(H2-,35,36,37,42,43)/p+1.
What are the key properties of [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium?
[2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium has a molecular weight of 718.58 g/mol, XLogP of 0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-amino-4-[5-(4-methylpiperazine-1-carbonyl)-1H-indole-2-carbonyl]pyrazol-1-yl]-5-[2-(dimethylcarbamoyl)phenoxy]phenyl]iodanium is sourced from PubChem (CID 163433037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).