About 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea
1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea (PubChem CID 155536691) has the molecular formula C29H24BrN5O4S
and a molecular weight of 618.51 g/mol. Its IUPAC name is 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea.
Molecular Properties
| Compound Name | 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea |
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| PubChem CID | 155536691 |
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| Molecular Formula | C29H24BrN5O4S |
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| Molecular Weight | 618.51 g/mol |
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| Exact Mass | 617.07 |
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| IUPAC Name | 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea |
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| SMILES | Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3cc(Br)ccc32)cc1 |
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| InChI | InChI=1S/C29H24BrN5O4S/c1-18-2-4-19(5-3-18)17-35-26-15-6-20(30)16-25(26)27(28(35)36)32-21-7-9-22(10-8-21)33-29(37)34-23-11-13-24(14-12-23)40(31,38)39/h2-16H,17H2,1H3,(H2,31,38,39)(H2,33,34,37)/b32-27- |
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| InChIKey | FVJCCQFNTLHMBJ-MXNGAVTRSA-N |
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| XLogP | 5.72 |
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| TPSA | 133.96 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 618.51 |
| LogP ≤ 5 | 5.72 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
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 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The IUPAC name of 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea (CID 155536691) is 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The canonical SMILES for 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea is Cc1ccc(CN2C(=O)/C(=N\c3ccc(NC(=O)Nc4ccc(S(N)(=O)=O)cc4)cc3)c3cc(Br)ccc32)cc1.
What is the InChIKey of 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
The InChIKey is FVJCCQFNTLHMBJ-MXNGAVTRSA-N. The full InChI is InChI=1S/C29H24BrN5O4S/c1-18-2-4-19(5-3-18)17-35-26-15-6-20(30)16-25(26)27(28(35)36)32-21-7-9-22(10-8-21)33-29(37)34-23-11-13-24(14-12-23)40(31,38)39/h2-16H,17H2,1H3,(H2,31,38,39)(H2,33,34,37)/b32-27-.
What are the key properties of 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea?
1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea has a molecular weight of 618.51 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[5-bromo-1-[(4-methylphenyl)methyl]-2-oxoindol-3-ylidene]amino]phenyl]-3-(4-sulfamoylphenyl)urea is sourced from PubChem (CID 155536691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).