About N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide
N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide (PubChem CID 135585818) has the molecular formula C32H36N4O5
and a molecular weight of 556.66 g/mol. Its IUPAC name is N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide.
Molecular Properties
| Compound Name | N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide |
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| PubChem CID | 135585818 |
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| Molecular Formula | C32H36N4O5 |
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| Molecular Weight | 556.66 g/mol |
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| Exact Mass | 556.27 |
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| IUPAC Name | N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide |
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| SMILES | CCOc1cc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CN4CCOCC4)cc3)c3ccccc3)c2cc1OCC |
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| InChI | InChI=1S/C32H36N4O5/c1-4-40-27-19-25-26(20-28(27)41-5-2)34-32(38)30(25)31(22-9-7-6-8-10-22)33-23-11-13-24(14-12-23)35(3)29(37)21-36-15-17-39-18-16-36/h6-14,19-20,34,38H,4-5,15-18,21H2,1-3H3/b33-31+ |
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| InChIKey | DWLFNTONOUJXNL-QOSDPKFLSA-N |
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| XLogP | 5.14 |
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| TPSA | 99.62 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 556.66 |
| LogP ≤ 5 | 5.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide?
The IUPAC name of N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide (CID 135585818) is N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide is CCOc1cc2[nH]c(O)c(/C(=N/c3ccc(N(C)C(=O)CN4CCOCC4)cc3)c3ccccc3)c2cc1OCC.
What is the InChIKey of N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide?
The InChIKey is DWLFNTONOUJXNL-QOSDPKFLSA-N. The full InChI is InChI=1S/C32H36N4O5/c1-4-40-27-19-25-26(20-28(27)41-5-2)34-32(38)30(25)31(22-9-7-6-8-10-22)33-23-11-13-24(14-12-23)35(3)29(37)21-36-15-17-39-18-16-36/h6-14,19-20,34,38H,4-5,15-18,21H2,1-3H3/b33-31+.
What are the key properties of N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide?
N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide has a molecular weight of 556.66 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(5,6-diethoxy-2-hydroxy-1H-indol-3-yl)-phenylmethylidene]amino]phenyl]-N-methyl-2-morpholin-4-ylacetamide is sourced from PubChem (CID 135585818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).