About 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid
4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid (PubChem CID 56836147) has the molecular formula C29H27N5O7S
and a molecular weight of 589.63 g/mol. Its IUPAC name is 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid.
Molecular Properties
| Compound Name | 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid |
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| PubChem CID | 56836147 |
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| Molecular Formula | C29H27N5O7S |
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| Molecular Weight | 589.63 g/mol |
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| Exact Mass | 589.16 |
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| IUPAC Name | 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid |
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| SMILES | C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)cccc12 |
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| InChI | InChI=1S/C29H27N5O7S/c1-18-17-33(27(36)19-6-3-2-4-7-19)14-15-34(18)28(37)26(35)23-16-30-25-22(23)8-5-9-24(25)32-29(38)31-20-10-12-21(13-11-20)42(39,40)41/h2-13,16,18,30H,14-15,17H2,1H3,(H2,31,32,38)(H,39,40,41)/t18-/m1/s1 |
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| InChIKey | WNPCRQULMMKYRZ-GOSISDBHSA-N |
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| XLogP | 3.61 |
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| TPSA | 168.98 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 589.63 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid?
The IUPAC name of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid (CID 56836147) is 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid?
The canonical SMILES for 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid is C[C@@H]1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2c(NC(=O)Nc3ccc(S(=O)(=O)O)cc3)cccc12.
What is the InChIKey of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid?
The InChIKey is WNPCRQULMMKYRZ-GOSISDBHSA-N. The full InChI is InChI=1S/C29H27N5O7S/c1-18-17-33(27(36)19-6-3-2-4-7-19)14-15-34(18)28(37)26(35)23-16-30-25-22(23)8-5-9-24(25)32-29(38)31-20-10-12-21(13-11-20)42(39,40)41/h2-13,16,18,30H,14-15,17H2,1H3,(H2,31,32,38)(H,39,40,41)/t18-/m1/s1.
What are the key properties of 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid?
4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid has a molecular weight of 589.63 g/mol, XLogP of 3.61, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 56836147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).