About N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide
N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide (PubChem CID 135576599) has the molecular formula C26H30BrN5O3
and a molecular weight of 540.46 g/mol. Its IUPAC name is N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide.
Molecular Properties
| Compound Name | N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide |
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| PubChem CID | 135576599 |
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| Molecular Formula | C26H30BrN5O3 |
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| Molecular Weight | 540.46 g/mol |
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| Exact Mass | 539.15 |
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| IUPAC Name | N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide |
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| SMILES | C/C(=N\OCC(=O)/N=N/c1c(O)n(CN2CCCCCC2)c2ccc(Br)cc12)c1ccc(C)cc1 |
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| InChI | InChI=1S/C26H30BrN5O3/c1-18-7-9-20(10-8-18)19(2)30-35-16-24(33)28-29-25-22-15-21(27)11-12-23(22)32(26(25)34)17-31-13-5-3-4-6-14-31/h7-12,15,34H,3-6,13-14,16-17H2,1-2H3/b29-28+,30-19+ |
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| InChIKey | NFTACFVVGJAGDQ-YQEQHMIJSA-N |
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| XLogP | 6.30 |
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| TPSA | 91.78 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 540.46 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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)-1-(4-methylphenyl)ethylideneamino]oxyacetamide?
The IUPAC name of N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide (CID 135576599) is N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide.
What is the SMILES notation for N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide?
The canonical SMILES for N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide is C/C(=N\OCC(=O)/N=N/c1c(O)n(CN2CCCCCC2)c2ccc(Br)cc12)c1ccc(C)cc1.
What is the InChIKey of N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide?
The InChIKey is NFTACFVVGJAGDQ-YQEQHMIJSA-N. The full InChI is InChI=1S/C26H30BrN5O3/c1-18-7-9-20(10-8-18)19(2)30-35-16-24(33)28-29-25-22-15-21(27)11-12-23(22)32(26(25)34)17-31-13-5-3-4-6-14-31/h7-12,15,34H,3-6,13-14,16-17H2,1-2H3/b29-28+,30-19+.
What are the key properties of N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide?
N-[1-(azepan-1-ylmethyl)-5-bromo-2-hydroxyindol-3-yl]imino-2-[(E)-1-(4-methylphenyl)ethylideneamino]oxyacetamide has a molecular weight of 540.46 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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)-1-(4-methylphenyl)ethylideneamino]oxyacetamide is sourced from PubChem (CID 135576599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).