About [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] N,N-dimethylcarbamate
[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] N,N-dimethylcarbamate (PubChem CID 69351616) has the molecular formula C32H38FN5O6
and a molecular weight of 607.68 g/mol. Its IUPAC name is [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] N,N-dimethylcarbamate.
Molecular Properties
| Compound Name | [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] N,N-dimethylcarbamate |
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| PubChem CID | 69351616 |
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| Molecular Formula | C32H38FN5O6 |
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| Molecular Weight | 607.68 g/mol |
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| Exact Mass | 607.28 |
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| IUPAC Name | [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] N,N-dimethylcarbamate |
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| SMILES | COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCN(C)CC1)cn2OC(=O)N(C)C |
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| InChI | InChI=1S/C32H38FN5O6/c1-34(2)32(42)44-38-20-26(29(39)31(41)37-15-13-35(3)14-16-37)24-18-25(28(43-4)19-27(24)38)30(40)36-11-9-22(10-12-36)17-21-5-7-23(33)8-6-21/h5-8,18-20,22H,9-17H2,1-4H3 |
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| InChIKey | FXHYMUVLRAGYIG-UHFFFAOYSA-N |
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| XLogP | 2.95 |
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| TPSA | 104.63 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 607.68 |
| LogP ≤ 5 | 2.95 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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 [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] N,N-dimethylcarbamate?
The IUPAC name of [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] N,N-dimethylcarbamate (CID 69351616) is [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] N,N-dimethylcarbamate?
The canonical SMILES for [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] N,N-dimethylcarbamate is COc1cc2c(cc1C(=O)N1CCC(Cc3ccc(F)cc3)CC1)c(C(=O)C(=O)N1CCN(C)CC1)cn2OC(=O)N(C)C.
What is the InChIKey of [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] N,N-dimethylcarbamate?
The InChIKey is FXHYMUVLRAGYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN5O6/c1-34(2)32(42)44-38-20-26(29(39)31(41)37-15-13-35(3)14-16-37)24-18-25(28(43-4)19-27(24)38)30(40)36-11-9-22(10-12-36)17-21-5-7-23(33)8-6-21/h5-8,18-20,22H,9-17H2,1-4H3.
What are the key properties of [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] N,N-dimethylcarbamate?
[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] N,N-dimethylcarbamate has a molecular weight of 607.68 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-6-methoxy-3-[2-(4-methylpiperazin-1-yl)-2-oxoacetyl]indol-1-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 69351616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).