About 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoyl]oxirane-2-carboxylic acid
3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoyl]oxirane-2-carboxylic acid (PubChem CID 56835877) has the molecular formula C26H24N4O7
and a molecular weight of 504.50 g/mol. Its IUPAC name is 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoyl]oxirane-2-carboxylic acid.
Molecular Properties
| Compound Name | 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoyl]oxirane-2-carboxylic acid |
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| PubChem CID | 56835877 |
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| Molecular Formula | C26H24N4O7 |
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| Molecular Weight | 504.50 g/mol |
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| Exact Mass | 504.16 |
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| IUPAC Name | 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoyl]oxirane-2-carboxylic acid |
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| SMILES | C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)C3OC3C(=O)O)cccc12 |
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| InChI | InChI=1S/C26H24N4O7/c1-14-13-29(24(33)15-6-3-2-4-7-15)10-11-30(14)25(34)20(31)17-12-27-19-16(17)8-5-9-18(19)28-23(32)21-22(37-21)26(35)36/h2-9,12,14,21-22,27H,10-11,13H2,1H3,(H,28,32)(H,35,36)/t14-,21?,22?/m1/s1 |
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| InChIKey | DGVGPMRRPOHHNH-XWIYTBAMSA-N |
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| XLogP | 1.51 |
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| TPSA | 152.41 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.50 |
| LogP ≤ 5 | 1.51 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoyl]oxirane-2-carboxylic acid?
The IUPAC name of 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoyl]oxirane-2-carboxylic acid (CID 56835877) is 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoyl]oxirane-2-carboxylic acid.
What is the SMILES notation for 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoyl]oxirane-2-carboxylic acid?
The canonical SMILES for 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoyl]oxirane-2-carboxylic acid is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)C3OC3C(=O)O)cccc12.
What is the InChIKey of 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoyl]oxirane-2-carboxylic acid?
The InChIKey is DGVGPMRRPOHHNH-XWIYTBAMSA-N. The full InChI is InChI=1S/C26H24N4O7/c1-14-13-29(24(33)15-6-3-2-4-7-15)10-11-30(14)25(34)20(31)17-12-27-19-16(17)8-5-9-18(19)28-23(32)21-22(37-21)26(35)36/h2-9,12,14,21-22,27H,10-11,13H2,1H3,(H,28,32)(H,35,36)/t14-,21?,22?/m1/s1.
What are the key properties of 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoyl]oxirane-2-carboxylic acid?
3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoyl]oxirane-2-carboxylic acid has a molecular weight of 504.50 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoyl]oxirane-2-carboxylic acid is sourced from PubChem (CID 56835877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).