About methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate
methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate (PubChem CID 56836010) has the molecular formula C28H31N5O6
and a molecular weight of 533.59 g/mol. Its IUPAC name is methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate.
Molecular Properties
| Compound Name | methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate |
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| PubChem CID | 56836010 |
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| Molecular Formula | C28H31N5O6 |
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| Molecular Weight | 533.59 g/mol |
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| Exact Mass | 533.23 |
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| IUPAC Name | methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate |
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| SMILES | COC(=O)CCCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12 |
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| InChI | InChI=1S/C28H31N5O6/c1-18-17-32(26(36)19-8-4-3-5-9-19)14-15-33(18)27(37)25(35)21-16-30-24-20(21)10-6-11-22(24)31-28(38)29-13-7-12-23(34)39-2/h3-6,8-11,16,18,30H,7,12-15,17H2,1-2H3,(H2,29,31,38)/t18-/m1/s1 |
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| InChIKey | DCUNNWDYJOGWQZ-GOSISDBHSA-N |
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| XLogP | 2.80 |
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| TPSA | 140.91 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 533.59 |
| LogP ≤ 5 | 2.80 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate?
The IUPAC name of methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate (CID 56836010) is methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate.
What is the SMILES notation for methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate?
The canonical SMILES for methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate is COC(=O)CCCNC(=O)Nc1cccc2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c[nH]c12.
What is the InChIKey of methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate?
The InChIKey is DCUNNWDYJOGWQZ-GOSISDBHSA-N. The full InChI is InChI=1S/C28H31N5O6/c1-18-17-32(26(36)19-8-4-3-5-9-19)14-15-33(18)27(37)25(35)21-16-30-24-20(21)10-6-11-22(24)31-28(38)29-13-7-12-23(34)39-2/h3-6,8-11,16,18,30H,7,12-15,17H2,1-2H3,(H2,29,31,38)/t18-/m1/s1.
What are the key properties of methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate?
methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate has a molecular weight of 533.59 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[2-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-2-oxoacetyl]-1H-indol-7-yl]carbamoylamino]butanoate is sourced from PubChem (CID 56836010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).