About magnesium;2-methylbutane;4-methyl-1-[1-(4-methylphenyl)sulfonylindol-5-yl]pentan-1-one;1-(4-methylphenyl)sulfonylindole-5-carbonitrile;bromide
magnesium;2-methylbutane;4-methyl-1-[1-(4-methylphenyl)sulfonylindol-5-yl]pentan-1-one;1-(4-methylphenyl)sulfonylindole-5-carbonitrile;bromide (PubChem CID 167547877) has the molecular formula C42H46BrMgN3O5S2
and a molecular weight of 841.19 g/mol. Its IUPAC name is magnesium;2-methylbutane;4-methyl-1-[1-(4-methylphenyl)sulfonylindol-5-yl]pentan-1-one;1-(4-methylphenyl)sulfonylindole-5-carbonitrile;bromide.
Molecular Properties
| Compound Name | magnesium;2-methylbutane;4-methyl-1-[1-(4-methylphenyl)sulfonylindol-5-yl]pentan-1-one;1-(4-methylphenyl)sulfonylindole-5-carbonitrile;bromide |
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| PubChem CID | 167547877 |
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| Molecular Formula | C42H46BrMgN3O5S2 |
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| Molecular Weight | 841.19 g/mol |
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| Exact Mass | 839.19 |
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| IUPAC Name | magnesium;2-methylbutane;4-methyl-1-[1-(4-methylphenyl)sulfonylindol-5-yl]pentan-1-one;1-(4-methylphenyl)sulfonylindole-5-carbonitrile;bromide |
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| SMILES | Cc1ccc(S(=O)(=O)n2ccc3cc(C#N)ccc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cc(C(=O)CCC(C)C)ccc32)cc1.[Br-].[CH2-]CC(C)C.[Mg+2] |
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| InChI | InChI=1S/C21H23NO3S.C16H12N2O2S.C5H11.BrH.Mg/c1-15(2)4-11-21(23)18-7-10-20-17(14-18)12-13-22(20)26(24,25)19-8-5-16(3)6-9-19;1-12-2-5-15(6-3-12)21(19,20)18-9-8-14-10-13(11-17)4-7-16(14)18;1-4-5(2)3;;/h5-10,12-15H,4,11H2,1-3H3;2-10H,1H3;5H,1,4H2,2-3H3;1H;/q;;-1;;+2/p-1 |
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| InChIKey | VBGIZJWOUFLJNL-UHFFFAOYSA-M |
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| XLogP | 6.35 |
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| TPSA | 119.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 841.19 |
| LogP ≤ 5 | 6.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of magnesium;2-methylbutane;4-methyl-1-[1-(4-methylphenyl)sulfonylindol-5-yl]pentan-1-one;1-(4-methylphenyl)sulfonylindole-5-carbonitrile;bromide?
The IUPAC name of magnesium;2-methylbutane;4-methyl-1-[1-(4-methylphenyl)sulfonylindol-5-yl]pentan-1-one;1-(4-methylphenyl)sulfonylindole-5-carbonitrile;bromide (CID 167547877) is magnesium;2-methylbutane;4-methyl-1-[1-(4-methylphenyl)sulfonylindol-5-yl]pentan-1-one;1-(4-methylphenyl)sulfonylindole-5-carbonitrile;bromide.
What is the SMILES notation for magnesium;2-methylbutane;4-methyl-1-[1-(4-methylphenyl)sulfonylindol-5-yl]pentan-1-one;1-(4-methylphenyl)sulfonylindole-5-carbonitrile;bromide?
The canonical SMILES for magnesium;2-methylbutane;4-methyl-1-[1-(4-methylphenyl)sulfonylindol-5-yl]pentan-1-one;1-(4-methylphenyl)sulfonylindole-5-carbonitrile;bromide is Cc1ccc(S(=O)(=O)n2ccc3cc(C#N)ccc32)cc1.Cc1ccc(S(=O)(=O)n2ccc3cc(C(=O)CCC(C)C)ccc32)cc1.[Br-].[CH2-]CC(C)C.[Mg+2].
What is the InChIKey of magnesium;2-methylbutane;4-methyl-1-[1-(4-methylphenyl)sulfonylindol-5-yl]pentan-1-one;1-(4-methylphenyl)sulfonylindole-5-carbonitrile;bromide?
The InChIKey is VBGIZJWOUFLJNL-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H23NO3S.C16H12N2O2S.C5H11.BrH.Mg/c1-15(2)4-11-21(23)18-7-10-20-17(14-18)12-13-22(20)26(24,25)19-8-5-16(3)6-9-19;1-12-2-5-15(6-3-12)21(19,20)18-9-8-14-10-13(11-17)4-7-16(14)18;1-4-5(2)3;;/h5-10,12-15H,4,11H2,1-3H3;2-10H,1H3;5H,1,4H2,2-3H3;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;2-methylbutane;4-methyl-1-[1-(4-methylphenyl)sulfonylindol-5-yl]pentan-1-one;1-(4-methylphenyl)sulfonylindole-5-carbonitrile;bromide?
magnesium;2-methylbutane;4-methyl-1-[1-(4-methylphenyl)sulfonylindol-5-yl]pentan-1-one;1-(4-methylphenyl)sulfonylindole-5-carbonitrile;bromide has a molecular weight of 841.19 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;2-methylbutane;4-methyl-1-[1-(4-methylphenyl)sulfonylindol-5-yl]pentan-1-one;1-(4-methylphenyl)sulfonylindole-5-carbonitrile;bromide is sourced from PubChem (CID 167547877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).