About N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetamide
N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetamide (PubChem CID 135402711) has the molecular formula C25H28BrN5O4
and a molecular weight of 542.43 g/mol. Its IUPAC name is N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetamide.
Molecular Properties
| Compound Name | N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetamide |
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| PubChem CID | 135402711 |
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| Molecular Formula | C25H28BrN5O4 |
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| Molecular Weight | 542.43 g/mol |
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| Exact Mass | 541.13 |
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| IUPAC Name | N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetamide |
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| SMILES | COc1ccc(/C=N/OCC(=O)/N=N/c2c(O)n(CN3CCCCCC3)c3ccc(Br)cc23)cc1 |
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| InChI | InChI=1S/C25H28BrN5O4/c1-34-20-9-6-18(7-10-20)15-27-35-16-23(32)28-29-24-21-14-19(26)8-11-22(21)31(25(24)33)17-30-12-4-2-3-5-13-30/h6-11,14-15,33H,2-5,12-13,16-17H2,1H3/b27-15+,29-28+ |
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| InChIKey | SGWYDRGQMLUOMA-AYLZGIOVSA-N |
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| XLogP | 5.61 |
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| TPSA | 101.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 542.43 |
| LogP ≤ 5 | 5.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetamide?
The IUPAC name of N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetamide (CID 135402711) is N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetamide.
What is the SMILES notation for N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetamide?
The canonical SMILES for N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetamide is COc1ccc(/C=N/OCC(=O)/N=N/c2c(O)n(CN3CCCCCC3)c3ccc(Br)cc23)cc1.
What is the InChIKey of N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetamide?
The InChIKey is SGWYDRGQMLUOMA-AYLZGIOVSA-N. The full InChI is InChI=1S/C25H28BrN5O4/c1-34-20-9-6-18(7-10-20)15-27-35-16-23(32)28-29-24-21-14-19(26)8-11-22(21)31(25(24)33)17-30-12-4-2-3-5-13-30/h6-11,14-15,33H,2-5,12-13,16-17H2,1H3/b27-15+,29-28+.
What are the key properties of N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetamide?
N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetamide has a molecular weight of 542.43 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-(4-methoxyphenyl)methylideneamino]oxyacetamide is sourced from PubChem (CID 135402711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).