About 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]-N-[2-(methylamino)ethyl]benzamide
4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]-N-[2-(methylamino)ethyl]benzamide (PubChem CID 24776452) has the molecular formula C34H40F2N4OS
and a molecular weight of 590.78 g/mol. Its IUPAC name is 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]-N-[2-(methylamino)ethyl]benzamide.
Molecular Properties
| Compound Name | 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]-N-[2-(methylamino)ethyl]benzamide |
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| PubChem CID | 24776452 |
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| Molecular Formula | C34H40F2N4OS |
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| Molecular Weight | 590.78 g/mol |
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| Exact Mass | 590.29 |
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| IUPAC Name | 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]-N-[2-(methylamino)ethyl]benzamide |
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| SMILES | CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)NCCNC)cc1 |
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| InChI | InChI=1S/C34H40F2N4OS/c1-3-31-33(24-15-20-39(21-16-24)19-4-22-42-29-12-7-26(35)8-13-29)30-14-9-27(36)23-32(30)40(31)28-10-5-25(6-11-28)34(41)38-18-17-37-2/h5-14,23-24,37H,3-4,15-22H2,1-2H3,(H,38,41) |
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| InChIKey | IZHIITHLOSWPFA-UHFFFAOYSA-N |
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| XLogP | 6.78 |
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| TPSA | 49.30 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 590.78 |
| LogP ≤ 5 | 6.78 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]-N-[2-(methylamino)ethyl]benzamide?
The IUPAC name of 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]-N-[2-(methylamino)ethyl]benzamide (CID 24776452) is 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]-N-[2-(methylamino)ethyl]benzamide.
What is the SMILES notation for 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]-N-[2-(methylamino)ethyl]benzamide?
The canonical SMILES for 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]-N-[2-(methylamino)ethyl]benzamide is CCc1c(C2CCN(CCCSc3ccc(F)cc3)CC2)c2ccc(F)cc2n1-c1ccc(C(=O)NCCNC)cc1.
What is the InChIKey of 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]-N-[2-(methylamino)ethyl]benzamide?
The InChIKey is IZHIITHLOSWPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N4OS/c1-3-31-33(24-15-20-39(21-16-24)19-4-22-42-29-12-7-26(35)8-13-29)30-14-9-27(36)23-32(30)40(31)28-10-5-25(6-11-28)34(41)38-18-17-37-2/h5-14,23-24,37H,3-4,15-22H2,1-2H3,(H,38,41).
What are the key properties of 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]-N-[2-(methylamino)ethyl]benzamide?
4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]-N-[2-(methylamino)ethyl]benzamide has a molecular weight of 590.78 g/mol, XLogP of 6.78, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-6-fluoro-3-[1-[3-(4-fluorophenyl)sulfanylpropyl]piperidin-4-yl]indol-1-yl]-N-[2-(methylamino)ethyl]benzamide is sourced from PubChem (CID 24776452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).