About 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile
8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile (PubChem CID 171078516) has the molecular formula C34H32F2N4O2
and a molecular weight of 566.65 g/mol. Its IUPAC name is 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile.
Molecular Properties
| Compound Name | 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile |
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| PubChem CID | 171078516 |
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| Molecular Formula | C34H32F2N4O2 |
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| Molecular Weight | 566.65 g/mol |
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| Exact Mass | 566.25 |
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| IUPAC Name | 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile |
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| SMILES | Cc1cccc(C(C)(CCCCCCC#N)c2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4C=O)ccc3F)[nH]2)c1 |
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| InChI | InChI=1S/C34H32F2N4O2/c1-22-9-8-10-23(17-22)34(2,14-6-4-3-5-7-15-37)31-20-39-33(40-31)26-18-24(11-12-28(26)35)42-32-27(21-41)25-13-16-38-30(25)19-29(32)36/h8-13,16-21,38H,3-7,14H2,1-2H3,(H,39,40) |
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| InChIKey | ZNJJAHAYJBMMRC-UHFFFAOYSA-N |
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| XLogP | 8.92 |
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| TPSA | 94.56 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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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 | 566.65 |
| LogP ≤ 5 | 8.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile?
The IUPAC name of 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile (CID 171078516) is 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile.
What is the SMILES notation for 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile?
The canonical SMILES for 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile is Cc1cccc(C(C)(CCCCCCC#N)c2cnc(-c3cc(Oc4c(F)cc5[nH]ccc5c4C=O)ccc3F)[nH]2)c1.
What is the InChIKey of 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile?
The InChIKey is ZNJJAHAYJBMMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F2N4O2/c1-22-9-8-10-23(17-22)34(2,14-6-4-3-5-7-15-37)31-20-39-33(40-31)26-18-24(11-12-28(26)35)42-32-27(21-41)25-13-16-38-30(25)19-29(32)36/h8-13,16-21,38H,3-7,14H2,1-2H3,(H,39,40).
What are the key properties of 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile?
8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile has a molecular weight of 566.65 g/mol, XLogP of 8.92, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-fluoro-5-[(6-fluoro-4-formyl-1H-indol-5-yl)oxy]phenyl]-1H-imidazol-5-yl]-8-(3-methylphenyl)nonanenitrile is sourced from PubChem (CID 171078516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).