About N-[1-(3-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide
N-[1-(3-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (PubChem CID 155569352) has the molecular formula C27H23BrN4O4
and a molecular weight of 547.41 g/mol. Its IUPAC name is N-[1-(3-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.
Molecular Properties
| Compound Name | N-[1-(3-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide |
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| PubChem CID | 155569352 |
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| Molecular Formula | C27H23BrN4O4 |
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| Molecular Weight | 547.41 g/mol |
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| Exact Mass | 546.09 |
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| IUPAC Name | N-[1-(3-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide |
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| SMILES | O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2cccc(Br)c2)cc1)NO |
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| InChI | InChI=1S/C27H23BrN4O4/c28-20-4-3-5-21(15-20)30-27(35)24(14-19-16-29-23-7-2-1-6-22(19)23)31-26(34)18-11-8-17(9-12-18)10-13-25(33)32-36/h1-13,15-16,24,29,36H,14H2,(H,30,35)(H,31,34)(H,32,33)/b13-10+ |
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| InChIKey | HGEIBVWWHNNUQS-JLHYYAGUSA-N |
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| XLogP | 4.43 |
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| TPSA | 123.32 Ų |
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| H-Bond Donors | 5 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 547.41 |
| LogP ≤ 5 | 4.43 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_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-(3-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The IUPAC name of N-[1-(3-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide (CID 155569352) is N-[1-(3-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide.
What is the SMILES notation for N-[1-(3-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The canonical SMILES for N-[1-(3-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is O=C(/C=C/c1ccc(C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)Nc2cccc(Br)c2)cc1)NO.
What is the InChIKey of N-[1-(3-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
The InChIKey is HGEIBVWWHNNUQS-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H23BrN4O4/c28-20-4-3-5-21(15-20)30-27(35)24(14-19-16-29-23-7-2-1-6-22(19)23)31-26(34)18-11-8-17(9-12-18)10-13-25(33)32-36/h1-13,15-16,24,29,36H,14H2,(H,30,35)(H,31,34)(H,32,33)/b13-10+.
What are the key properties of N-[1-(3-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide?
N-[1-(3-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide has a molecular weight of 547.41 g/mol, XLogP of 4.43, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromoanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]benzamide is sourced from PubChem (CID 155569352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).