About N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-naphthalen-2-ylpropanamide
N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-naphthalen-2-ylpropanamide (PubChem CID 23646217) has the molecular formula C35H27FN6O
and a molecular weight of 566.64 g/mol. Its IUPAC name is N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-naphthalen-2-ylpropanamide.
Molecular Properties
| Compound Name | N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-naphthalen-2-ylpropanamide |
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| PubChem CID | 23646217 |
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| Molecular Formula | C35H27FN6O |
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| Molecular Weight | 566.64 g/mol |
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| Exact Mass | 566.22 |
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| IUPAC Name | N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-naphthalen-2-ylpropanamide |
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| SMILES | [H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccc4ccccc4c3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1 |
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| InChI | InChI=1S/C35H27FN6O/c36-29-18-25(42-20-40-32-7-3-4-8-33(32)42)12-14-31(29)41-35(43)27(16-21-9-10-22-5-1-2-6-23(22)15-21)28-19-39-30-13-11-24(34(37)38)17-26(28)30/h1-15,17-20,27,39H,16H2,(H3,37,38)(H,41,43) |
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| InChIKey | VRTLCVDTLDWAER-UHFFFAOYSA-N |
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| XLogP | 7.05 |
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| TPSA | 112.58 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 566.64 |
| LogP ≤ 5 | 7.05 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-naphthalen-2-ylpropanamide?
The IUPAC name of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-naphthalen-2-ylpropanamide (CID 23646217) is N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-naphthalen-2-ylpropanamide?
The canonical SMILES for N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-naphthalen-2-ylpropanamide is [H]/N=C(\N)c1ccc2[nH]cc(C(Cc3ccc4ccccc4c3)C(=O)Nc3ccc(-n4cnc5ccccc54)cc3F)c2c1.
What is the InChIKey of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-naphthalen-2-ylpropanamide?
The InChIKey is VRTLCVDTLDWAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27FN6O/c36-29-18-25(42-20-40-32-7-3-4-8-33(32)42)12-14-31(29)41-35(43)27(16-21-9-10-22-5-1-2-6-23(22)15-21)28-19-39-30-13-11-24(34(37)38)17-26(28)30/h1-15,17-20,27,39H,16H2,(H3,37,38)(H,41,43).
What are the key properties of N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-naphthalen-2-ylpropanamide?
N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-naphthalen-2-ylpropanamide has a molecular weight of 566.64 g/mol, XLogP of 7.05, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(benzimidazol-1-yl)-2-fluorophenyl]-2-(5-carbamimidoyl-1H-indol-3-yl)-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 23646217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).