About 2-[3-[4-[[3-[2-[4-[2-[[1-[3-(5-fluoro-1H-indol-2-yl)-4-methylphenyl]piperidin-4-yl]amino]ethyl]piperazin-1-yl]propyl]-1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile
2-[3-[4-[[3-[2-[4-[2-[[1-[3-(5-fluoro-1H-indol-2-yl)-4-methylphenyl]piperidin-4-yl]amino]ethyl]piperazin-1-yl]propyl]-1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (PubChem CID 146536064) has the molecular formula C59H76FN11
and a molecular weight of 958.33 g/mol. Its IUPAC name is 2-[3-[4-[[3-[2-[4-[2-[[1-[3-(5-fluoro-1H-indol-2-yl)-4-methylphenyl]piperidin-4-yl]amino]ethyl]piperazin-1-yl]propyl]-1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.
Molecular Properties
| Compound Name | 2-[3-[4-[[3-[2-[4-[2-[[1-[3-(5-fluoro-1H-indol-2-yl)-4-methylphenyl]piperidin-4-yl]amino]ethyl]piperazin-1-yl]propyl]-1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile |
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| PubChem CID | 146536064 |
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| Molecular Formula | C59H76FN11 |
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| Molecular Weight | 958.33 g/mol |
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| Exact Mass | 957.63 |
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| IUPAC Name | 2-[3-[4-[[3-[2-[4-[2-[[1-[3-(5-fluoro-1H-indol-2-yl)-4-methylphenyl]piperidin-4-yl]amino]ethyl]piperazin-1-yl]propyl]-1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile |
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| SMILES | Cc1ccc(N2CCC(NCCN3CCN(C(C)CC4CC(CNC5CCN(c6cccc(-c7cc8cc(C#N)ccc8[nH]7)c6)CC5)(N5CCN(C)CC5)C4)CC3)CC2)cc1-c1cc2cc(F)ccc2[nH]1 |
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| InChI | InChI=1S/C59H76FN11/c1-42-7-10-53(37-54(42)58-36-48-33-49(60)9-12-56(48)65-58)70-18-13-50(14-19-70)62-17-22-67-25-27-68(28-26-67)43(2)31-45-38-59(39-45,71-29-23-66(3)24-30-71)41-63-51-15-20-69(21-16-51)52-6-4-5-46(34-52)57-35-47-32-44(40-61)8-11-55(47)64-57/h4-12,32-37,43,45,50-51,62-65H,13-31,38-39,41H2,1-3H3 |
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| InChIKey | SIQBHODZEGBNSB-UHFFFAOYSA-N |
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| XLogP | 8.91 |
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| TPSA | 98.87 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 71 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 958.33 |
| LogP ≤ 5 | 8.91 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 9 |
Analyze 2-[3-[4-[[3-[2-[4-[2-[[1-[3-(5-fluoro-1H-indol-2-yl)-4-methylphenyl]piperidin-4-yl]amino]ethyl]piperazin-1-yl]propyl]-1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[3-[4-[[3-[2-[4-[2-[[1-[3-(5-fluoro-1H-indol-2-yl)-4-methylphenyl]piperidin-4-yl]amino]ethyl]piperazin-1-yl]propyl]-1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The IUPAC name of 2-[3-[4-[[3-[2-[4-[2-[[1-[3-(5-fluoro-1H-indol-2-yl)-4-methylphenyl]piperidin-4-yl]amino]ethyl]piperazin-1-yl]propyl]-1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile (CID 146536064) is 2-[3-[4-[[3-[2-[4-[2-[[1-[3-(5-fluoro-1H-indol-2-yl)-4-methylphenyl]piperidin-4-yl]amino]ethyl]piperazin-1-yl]propyl]-1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 2-[3-[4-[[3-[2-[4-[2-[[1-[3-(5-fluoro-1H-indol-2-yl)-4-methylphenyl]piperidin-4-yl]amino]ethyl]piperazin-1-yl]propyl]-1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 2-[3-[4-[[3-[2-[4-[2-[[1-[3-(5-fluoro-1H-indol-2-yl)-4-methylphenyl]piperidin-4-yl]amino]ethyl]piperazin-1-yl]propyl]-1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is Cc1ccc(N2CCC(NCCN3CCN(C(C)CC4CC(CNC5CCN(c6cccc(-c7cc8cc(C#N)ccc8[nH]7)c6)CC5)(N5CCN(C)CC5)C4)CC3)CC2)cc1-c1cc2cc(F)ccc2[nH]1.
What is the InChIKey of 2-[3-[4-[[3-[2-[4-[2-[[1-[3-(5-fluoro-1H-indol-2-yl)-4-methylphenyl]piperidin-4-yl]amino]ethyl]piperazin-1-yl]propyl]-1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
The InChIKey is SIQBHODZEGBNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H76FN11/c1-42-7-10-53(37-54(42)58-36-48-33-49(60)9-12-56(48)65-58)70-18-13-50(14-19-70)62-17-22-67-25-27-68(28-26-67)43(2)31-45-38-59(39-45,71-29-23-66(3)24-30-71)41-63-51-15-20-69(21-16-51)52-6-4-5-46(34-52)57-35-47-32-44(40-61)8-11-55(47)64-57/h4-12,32-37,43,45,50-51,62-65H,13-31,38-39,41H2,1-3H3.
What are the key properties of 2-[3-[4-[[3-[2-[4-[2-[[1-[3-(5-fluoro-1H-indol-2-yl)-4-methylphenyl]piperidin-4-yl]amino]ethyl]piperazin-1-yl]propyl]-1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile?
2-[3-[4-[[3-[2-[4-[2-[[1-[3-(5-fluoro-1H-indol-2-yl)-4-methylphenyl]piperidin-4-yl]amino]ethyl]piperazin-1-yl]propyl]-1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile has a molecular weight of 958.33 g/mol, XLogP of 8.91, 15 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[3-[2-[4-[2-[[1-[3-(5-fluoro-1H-indol-2-yl)-4-methylphenyl]piperidin-4-yl]amino]ethyl]piperazin-1-yl]propyl]-1-(4-methylpiperazin-1-yl)cyclobutyl]methylamino]piperidin-1-yl]phenyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 146536064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).