About N-benzyl-2-[1-[[4-[[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxoacetamide
N-benzyl-2-[1-[[4-[[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxoacetamide (PubChem CID 53248813) has the molecular formula C42H34N4O4
and a molecular weight of 658.76 g/mol. Its IUPAC name is N-benzyl-2-[1-[[4-[[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxoacetamide.
Molecular Properties
| Compound Name | N-benzyl-2-[1-[[4-[[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxoacetamide |
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| PubChem CID | 53248813 |
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| Molecular Formula | C42H34N4O4 |
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| Molecular Weight | 658.76 g/mol |
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| Exact Mass | 658.26 |
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| IUPAC Name | N-benzyl-2-[1-[[4-[[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxoacetamide |
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| SMILES | O=C(NCc1ccccc1)C(=O)c1cn(Cc2ccc(Cn3cc(C(=O)C(=O)NCc4ccccc4)c4ccccc43)cc2)c2ccccc12 |
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| InChI | InChI=1S/C42H34N4O4/c47-39(41(49)43-23-29-11-3-1-4-12-29)35-27-45(37-17-9-7-15-33(35)37)25-31-19-21-32(22-20-31)26-46-28-36(34-16-8-10-18-38(34)46)40(48)42(50)44-24-30-13-5-2-6-14-30/h1-22,27-28H,23-26H2,(H,43,49)(H,44,50) |
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| InChIKey | AVYOAXOSVUVVPX-UHFFFAOYSA-N |
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| XLogP | 6.69 |
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| TPSA | 102.20 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 658.76 |
| LogP ≤ 5 | 6.69 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-benzyl-2-[1-[[4-[[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxoacetamide?
The IUPAC name of N-benzyl-2-[1-[[4-[[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxoacetamide (CID 53248813) is N-benzyl-2-[1-[[4-[[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxoacetamide.
What is the SMILES notation for N-benzyl-2-[1-[[4-[[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxoacetamide?
The canonical SMILES for N-benzyl-2-[1-[[4-[[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxoacetamide is O=C(NCc1ccccc1)C(=O)c1cn(Cc2ccc(Cn3cc(C(=O)C(=O)NCc4ccccc4)c4ccccc43)cc2)c2ccccc12.
What is the InChIKey of N-benzyl-2-[1-[[4-[[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxoacetamide?
The InChIKey is AVYOAXOSVUVVPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4O4/c47-39(41(49)43-23-29-11-3-1-4-12-29)35-27-45(37-17-9-7-15-33(35)37)25-31-19-21-32(22-20-31)26-46-28-36(34-16-8-10-18-38(34)46)40(48)42(50)44-24-30-13-5-2-6-14-30/h1-22,27-28H,23-26H2,(H,43,49)(H,44,50).
What are the key properties of N-benzyl-2-[1-[[4-[[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxoacetamide?
N-benzyl-2-[1-[[4-[[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxoacetamide has a molecular weight of 658.76 g/mol, XLogP of 6.69, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-[[4-[[3-[2-(benzylamino)-2-oxoacetyl]indol-1-yl]methyl]phenyl]methyl]indol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 53248813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).