About 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-piperidin-4-ylacetamide;propane-2-thiol
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-piperidin-4-ylacetamide;propane-2-thiol (PubChem CID 143646843) has the molecular formula C28H38Cl2N4O2S
and a molecular weight of 565.61 g/mol. Its IUPAC name is 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-piperidin-4-ylacetamide;propane-2-thiol.
Molecular Properties
| Compound Name | 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-piperidin-4-ylacetamide;propane-2-thiol |
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| PubChem CID | 143646843 |
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| Molecular Formula | C28H38Cl2N4O2S |
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| Molecular Weight | 565.61 g/mol |
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| Exact Mass | 564.21 |
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| IUPAC Name | 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-piperidin-4-ylacetamide;propane-2-thiol |
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| SMILES | CC(C)N(CC(=O)NC1CCNCC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21.CC(C)S |
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| InChI | InChI=1S/C25H30Cl2N4O2.C3H8S/c1-16(2)31(15-23(32)29-20-8-10-28-11-9-20)25(14-17-4-3-5-18(26)12-17)21-7-6-19(27)13-22(21)30-24(25)33;1-3(2)4/h3-7,12-13,16,20,28H,8-11,14-15H2,1-2H3,(H,29,32)(H,30,33);3-4H,1-2H3 |
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| InChIKey | HNDYREDWXWTSNL-UHFFFAOYSA-N |
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| XLogP | 5.29 |
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| TPSA | 73.47 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.61 |
| LogP ≤ 5 | 5.29 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-piperidin-4-ylacetamide;propane-2-thiol?
The IUPAC name of 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-piperidin-4-ylacetamide;propane-2-thiol (CID 143646843) is 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-piperidin-4-ylacetamide;propane-2-thiol.
What is the SMILES notation for 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-piperidin-4-ylacetamide;propane-2-thiol?
The canonical SMILES for 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-piperidin-4-ylacetamide;propane-2-thiol is CC(C)N(CC(=O)NC1CCNCC1)C1(Cc2cccc(Cl)c2)C(=O)Nc2cc(Cl)ccc21.CC(C)S.
What is the InChIKey of 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-piperidin-4-ylacetamide;propane-2-thiol?
The InChIKey is HNDYREDWXWTSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N4O2.C3H8S/c1-16(2)31(15-23(32)29-20-8-10-28-11-9-20)25(14-17-4-3-5-18(26)12-17)21-7-6-19(27)13-22(21)30-24(25)33;1-3(2)4/h3-7,12-13,16,20,28H,8-11,14-15H2,1-2H3,(H,29,32)(H,30,33);3-4H,1-2H3.
What are the key properties of 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-piperidin-4-ylacetamide;propane-2-thiol?
2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-piperidin-4-ylacetamide;propane-2-thiol has a molecular weight of 565.61 g/mol, XLogP of 5.29, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-3-[(3-chlorophenyl)methyl]-2-oxo-1H-indol-3-yl]-propan-2-ylamino]-N-piperidin-4-ylacetamide;propane-2-thiol is sourced from PubChem (CID 143646843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).