About bis[6-[2-(dimethylamino)-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate
bis[6-[2-(dimethylamino)-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate (PubChem CID 87903485) has the molecular formula C52H58F2N6O6
and a molecular weight of 901.07 g/mol. Its IUPAC name is bis[6-[2-(dimethylamino)-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate.
Molecular Properties
| Compound Name | bis[6-[2-(dimethylamino)-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate |
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| PubChem CID | 87903485 |
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| Molecular Formula | C52H58F2N6O6 |
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| Molecular Weight | 901.07 g/mol |
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| Exact Mass | 900.44 |
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| IUPAC Name | bis[6-[2-(dimethylamino)-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate |
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| SMILES | CN(C)C(=O)Cc1ccc2c(OC(=O)C(=O)Oc3cn(C4CCN(CCc5ccc(F)cc5)CC4)c4cc(CC(=O)N(C)C)ccc34)cn(C3CCN(CCc4ccc(F)cc4)CC3)c2c1 |
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| InChI | InChI=1S/C52H58F2N6O6/c1-55(2)49(61)31-37-9-15-43-45(29-37)59(41-19-25-57(26-20-41)23-17-35-5-11-39(53)12-6-35)33-47(43)65-51(63)52(64)66-48-34-60(46-30-38(10-16-44(46)48)32-50(62)56(3)4)42-21-27-58(28-22-42)24-18-36-7-13-40(54)14-8-36/h5-16,29-30,33-34,41-42H,17-28,31-32H2,1-4H3 |
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| InChIKey | OPXSPOFKYQCJKN-UHFFFAOYSA-N |
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| XLogP | 7.41 |
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| TPSA | 109.56 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 66 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 901.07 |
| LogP ≤ 5 | 7.41 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
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 bis[6-[2-(dimethylamino)-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate?
The IUPAC name of bis[6-[2-(dimethylamino)-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate (CID 87903485) is bis[6-[2-(dimethylamino)-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate.
What is the SMILES notation for bis[6-[2-(dimethylamino)-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate?
The canonical SMILES for bis[6-[2-(dimethylamino)-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate is CN(C)C(=O)Cc1ccc2c(OC(=O)C(=O)Oc3cn(C4CCN(CCc5ccc(F)cc5)CC4)c4cc(CC(=O)N(C)C)ccc34)cn(C3CCN(CCc4ccc(F)cc4)CC3)c2c1.
What is the InChIKey of bis[6-[2-(dimethylamino)-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate?
The InChIKey is OPXSPOFKYQCJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H58F2N6O6/c1-55(2)49(61)31-37-9-15-43-45(29-37)59(41-19-25-57(26-20-41)23-17-35-5-11-39(53)12-6-35)33-47(43)65-51(63)52(64)66-48-34-60(46-30-38(10-16-44(46)48)32-50(62)56(3)4)42-21-27-58(28-22-42)24-18-36-7-13-40(54)14-8-36/h5-16,29-30,33-34,41-42H,17-28,31-32H2,1-4H3.
What are the key properties of bis[6-[2-(dimethylamino)-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate?
bis[6-[2-(dimethylamino)-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate has a molecular weight of 901.07 g/mol, XLogP of 7.41, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[6-[2-(dimethylamino)-2-oxoethyl]-1-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]indol-3-yl] oxalate is sourced from PubChem (CID 87903485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).