About 2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide
2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide (PubChem CID 24951033) has the molecular formula C30H31N3O6S
and a molecular weight of 561.66 g/mol. Its IUPAC name is 2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide.
Molecular Properties
| Compound Name | 2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide |
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| PubChem CID | 24951033 |
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| Molecular Formula | C30H31N3O6S |
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| Molecular Weight | 561.66 g/mol |
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| Exact Mass | 561.19 |
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| IUPAC Name | 2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide |
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| SMILES | Cc1ccccc1S(=O)(=O)NC(=O)COc1cccc2c1c(C(=O)C(N)=O)c(CC(C)C)n2Cc1ccccc1 |
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| InChI | InChI=1S/C30H31N3O6S/c1-19(2)16-23-28(29(35)30(31)36)27-22(33(23)17-21-11-5-4-6-12-21)13-9-14-24(27)39-18-26(34)32-40(37,38)25-15-8-7-10-20(25)3/h4-15,19H,16-18H2,1-3H3,(H2,31,36)(H,32,34) |
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| InChIKey | ALJJMKCAOSCZMO-UHFFFAOYSA-N |
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| XLogP | 3.75 |
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| TPSA | 137.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 561.66 |
| LogP ≤ 5 | 3.75 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide?
The IUPAC name of 2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide (CID 24951033) is 2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide?
The canonical SMILES for 2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide is Cc1ccccc1S(=O)(=O)NC(=O)COc1cccc2c1c(C(=O)C(N)=O)c(CC(C)C)n2Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide?
The InChIKey is ALJJMKCAOSCZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O6S/c1-19(2)16-23-28(29(35)30(31)36)27-22(33(23)17-21-11-5-4-6-12-21)13-9-14-24(27)39-18-26(34)32-40(37,38)25-15-8-7-10-20(25)3/h4-15,19H,16-18H2,1-3H3,(H2,31,36)(H,32,34).
What are the key properties of 2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide?
2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide has a molecular weight of 561.66 g/mol, XLogP of 3.75, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-4-[2-[(2-methylphenyl)sulfonylamino]-2-oxoethoxy]-2-(2-methylpropyl)indol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 24951033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).