About butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate
butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate (PubChem CID 67760838) has the molecular formula C31H32FN5O4S
and a molecular weight of 589.69 g/mol. Its IUPAC name is butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate.
Molecular Properties
| Compound Name | butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate |
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| PubChem CID | 67760838 |
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| Molecular Formula | C31H32FN5O4S |
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| Molecular Weight | 589.69 g/mol |
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| Exact Mass | 589.22 |
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| IUPAC Name | butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate |
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| SMILES | CCCCOC(=O)n1cc(S(=O)(=O)N2CCC(n3c(C)nc4cnccc43)CC2)c2ccc(-c3ccc(F)cc3)cc21 |
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| InChI | InChI=1S/C31H32FN5O4S/c1-3-4-17-41-31(38)36-20-30(26-10-7-23(18-29(26)36)22-5-8-24(32)9-6-22)42(39,40)35-15-12-25(13-16-35)37-21(2)34-27-19-33-14-11-28(27)37/h5-11,14,18-20,25H,3-4,12-13,15-17H2,1-2H3 |
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| InChIKey | FKAKAGZBQTXDGG-UHFFFAOYSA-N |
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| XLogP | 6.31 |
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| TPSA | 99.32 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 | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 589.69 |
| LogP ≤ 5 | 6.31 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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 butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate?
The IUPAC name of butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate (CID 67760838) is butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate.
What is the SMILES notation for butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate?
The canonical SMILES for butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate is CCCCOC(=O)n1cc(S(=O)(=O)N2CCC(n3c(C)nc4cnccc43)CC2)c2ccc(-c3ccc(F)cc3)cc21.
What is the InChIKey of butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate?
The InChIKey is FKAKAGZBQTXDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN5O4S/c1-3-4-17-41-31(38)36-20-30(26-10-7-23(18-29(26)36)22-5-8-24(32)9-6-22)42(39,40)35-15-12-25(13-16-35)37-21(2)34-27-19-33-14-11-28(27)37/h5-11,14,18-20,25H,3-4,12-13,15-17H2,1-2H3.
What are the key properties of butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate?
butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate has a molecular weight of 589.69 g/mol, XLogP of 6.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-(4-fluorophenyl)-3-[4-(2-methylimidazo[4,5-c]pyridin-1-yl)piperidin-1-yl]sulfonylindole-1-carboxylate is sourced from PubChem (CID 67760838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).