About [2-[5-chloro-3-[3-[(2,6-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetyl] 2-[5-chloro-2-methyl-3-[4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]phthalazin-1-yl]indol-1-yl]acetate
[2-[5-chloro-3-[3-[(2,6-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetyl] 2-[5-chloro-2-methyl-3-[4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]phthalazin-1-yl]indol-1-yl]acetate (PubChem CID 123466956) has the molecular formula C53H35Cl2F5N6O6
and a molecular weight of 1017.79 g/mol. Its IUPAC name is [2-[5-chloro-3-[3-[(2,6-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetyl] 2-[5-chloro-2-methyl-3-[4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]phthalazin-1-yl]indol-1-yl]acetate.
Molecular Properties
| Compound Name | [2-[5-chloro-3-[3-[(2,6-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetyl] 2-[5-chloro-2-methyl-3-[4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]phthalazin-1-yl]indol-1-yl]acetate |
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| PubChem CID | 123466956 |
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| Molecular Formula | C53H35Cl2F5N6O6 |
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| Molecular Weight | 1017.79 g/mol |
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| Exact Mass | 1016.19 |
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| IUPAC Name | [2-[5-chloro-3-[3-[(2,6-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetyl] 2-[5-chloro-2-methyl-3-[4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]phthalazin-1-yl]indol-1-yl]acetate |
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| SMILES | Cc1c(-c2nn(Cc3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)OC(=O)Cn1c(C)c(-c2nn(Cc3c(F)cccc3F)c(=O)c3ccccc23)c2cc(Cl)ccc21 |
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| InChI | InChI=1S/C53H35Cl2F5N6O6/c1-28-47(49-34-8-3-5-10-36(34)51(69)65(61-49)24-30-14-18-33(19-15-30)72-53(58,59)60)38-22-31(54)16-20-43(38)63(28)26-45(67)71-46(68)27-64-29(2)48(39-23-32(55)17-21-44(39)64)50-35-9-4-6-11-37(35)52(70)66(62-50)25-40-41(56)12-7-13-42(40)57/h3-23H,24-27H2,1-2H3 |
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| InChIKey | BCEYDDWATRYPPG-UHFFFAOYSA-N |
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| XLogP | 11.32 |
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| TPSA | 132.24 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 72 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 1017.79 |
| LogP ≤ 5 | 11.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'} |
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Analyze [2-[5-chloro-3-[3-[(2,6-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetyl] 2-[5-chloro-2-methyl-3-[4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]phthalazin-1-yl]indol-1-yl]acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of [2-[5-chloro-3-[3-[(2,6-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetyl] 2-[5-chloro-2-methyl-3-[4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]phthalazin-1-yl]indol-1-yl]acetate?
The IUPAC name of [2-[5-chloro-3-[3-[(2,6-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetyl] 2-[5-chloro-2-methyl-3-[4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]phthalazin-1-yl]indol-1-yl]acetate (CID 123466956) is [2-[5-chloro-3-[3-[(2,6-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetyl] 2-[5-chloro-2-methyl-3-[4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]phthalazin-1-yl]indol-1-yl]acetate.
What is the SMILES notation for [2-[5-chloro-3-[3-[(2,6-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetyl] 2-[5-chloro-2-methyl-3-[4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]phthalazin-1-yl]indol-1-yl]acetate?
The canonical SMILES for [2-[5-chloro-3-[3-[(2,6-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetyl] 2-[5-chloro-2-methyl-3-[4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]phthalazin-1-yl]indol-1-yl]acetate is Cc1c(-c2nn(Cc3ccc(OC(F)(F)F)cc3)c(=O)c3ccccc23)c2cc(Cl)ccc2n1CC(=O)OC(=O)Cn1c(C)c(-c2nn(Cc3c(F)cccc3F)c(=O)c3ccccc23)c2cc(Cl)ccc21.
What is the InChIKey of [2-[5-chloro-3-[3-[(2,6-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetyl] 2-[5-chloro-2-methyl-3-[4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]phthalazin-1-yl]indol-1-yl]acetate?
The InChIKey is BCEYDDWATRYPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35Cl2F5N6O6/c1-28-47(49-34-8-3-5-10-36(34)51(69)65(61-49)24-30-14-18-33(19-15-30)72-53(58,59)60)38-22-31(54)16-20-43(38)63(28)26-45(67)71-46(68)27-64-29(2)48(39-23-32(55)17-21-44(39)64)50-35-9-4-6-11-37(35)52(70)66(62-50)25-40-41(56)12-7-13-42(40)57/h3-23H,24-27H2,1-2H3.
What are the key properties of [2-[5-chloro-3-[3-[(2,6-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetyl] 2-[5-chloro-2-methyl-3-[4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]phthalazin-1-yl]indol-1-yl]acetate?
[2-[5-chloro-3-[3-[(2,6-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetyl] 2-[5-chloro-2-methyl-3-[4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]phthalazin-1-yl]indol-1-yl]acetate has a molecular weight of 1017.79 g/mol, XLogP of 11.32, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-chloro-3-[3-[(2,6-difluorophenyl)methyl]-4-oxophthalazin-1-yl]-2-methylindol-1-yl]acetyl] 2-[5-chloro-2-methyl-3-[4-oxo-3-[[4-(trifluoromethoxy)phenyl]methyl]phthalazin-1-yl]indol-1-yl]acetate is sourced from PubChem (CID 123466956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).