[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

C53H35Cl2F5N6O6 — CID 123466956

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
• PubChem CID: 123466956
• Molecular Formula: C53H35Cl2F5N6O6
• Molecular Weight: 1017.79 g/mol
• Exact Mass: 1016.19
• 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
• 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
• 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
• InChIKey: BCEYDDWATRYPPG-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 132.24 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
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'}

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).