About (2R)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide
(2R)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide (PubChem CID 23646210) has the molecular formula C31H25FN6O
and a molecular weight of 516.58 g/mol. Its IUPAC name is (2R)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide.
Molecular Properties
| Compound Name | (2R)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide |
|---|
| PubChem CID | 23646210 |
|---|
| Molecular Formula | C31H25FN6O |
|---|
| Molecular Weight | 516.58 g/mol |
|---|
| Exact Mass | 516.21 |
|---|
| IUPAC Name | (2R)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide |
|---|
| SMILES | [H]/N=C(\N)c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1 |
|---|
| InChI | InChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)/t23-/m1/s1 |
|---|
| InChIKey | OREKERSNHHDONJ-HSZRJFAPSA-N |
|---|
| XLogP | 5.89 |
|---|
| TPSA | 112.58 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 4 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 516.58 |
| LogP ≤ 5 | 5.89 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|
Analyze (2R)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide 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 (2R)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide?
The IUPAC name of (2R)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide (CID 23646210) is (2R)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide.
What is the SMILES notation for (2R)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide?
The canonical SMILES for (2R)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide is [H]/N=C(\N)c1ccc2[nH]cc([C@@H](Cc3ccccc3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1.
What is the InChIKey of (2R)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide?
The InChIKey is OREKERSNHHDONJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H25FN6O/c32-25-16-21(38-18-36-28-8-4-5-9-29(28)38)11-13-27(25)37-31(39)23(14-19-6-2-1-3-7-19)24-17-35-26-12-10-20(30(33)34)15-22(24)26/h1-13,15-18,23,35H,14H2,(H3,33,34)(H,37,39)/t23-/m1/s1.
What are the key properties of (2R)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide?
(2R)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide has a molecular weight of 516.58 g/mol, XLogP of 5.89, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-phenylpropanamide is sourced from PubChem (CID 23646210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).