4-[4-[2-[7-bromo-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one

C25H17BrF3N3O3 — CID 90299351

IUPAC4-[4-[2-[7-bromo-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one
SMILESO=C(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1CCc2cc(OC(F)(F)F)cc(Br)c21
InChIInChI=1S/C25H17BrF3N3O3/c26-20-13-17(35-25(27,28)29)12-16-9-10-32(23(16)20)21(33)11-14-5-7-15(8-6-14)22-18-3-1-2-4-19(18)24(34)31-30-22/h1-8,12-13H,9-11H2,(H,31,34)
InChIKeyCBGCTMZVMZUPLC-UHFFFAOYSA-N
MW544.33 g/mol
LogP5.38
Rot. Bonds4

About 4-[4-[2-[7-bromo-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one

4-[4-[2-[7-bromo-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one (PubChem CID 90299351) has the molecular formula C25H17BrF3N3O3 and a molecular weight of 544.33 g/mol. Its IUPAC name is 4-[4-[2-[7-bromo-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[2-[7-bromo-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one
PubChem CID90299351
Molecular FormulaC25H17BrF3N3O3
Molecular Weight544.33 g/mol
Exact Mass543.04
IUPAC Name4-[4-[2-[7-bromo-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one
SMILESO=C(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1CCc2cc(OC(F)(F)F)cc(Br)c21
InChIInChI=1S/C25H17BrF3N3O3/c26-20-13-17(35-25(27,28)29)12-16-9-10-32(23(16)20)21(33)11-14-5-7-15(8-6-14)22-18-3-1-2-4-19(18)24(34)31-30-22/h1-8,12-13H,9-11H2,(H,31,34)
InChIKeyCBGCTMZVMZUPLC-UHFFFAOYSA-N
XLogP5.38
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.33
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[7-bromo-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[2-[7-bromo-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one (CID 90299351) is 4-[4-[2-[7-bromo-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[2-[7-bromo-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[2-[7-bromo-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one is O=C(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1CCc2cc(OC(F)(F)F)cc(Br)c21.
What is the InChIKey of 4-[4-[2-[7-bromo-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
The InChIKey is CBGCTMZVMZUPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrF3N3O3/c26-20-13-17(35-25(27,28)29)12-16-9-10-32(23(16)20)21(33)11-14-5-7-15(8-6-14)22-18-3-1-2-4-19(18)24(34)31-30-22/h1-8,12-13H,9-11H2,(H,31,34).
What are the key properties of 4-[4-[2-[7-bromo-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one?
4-[4-[2-[7-bromo-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one has a molecular weight of 544.33 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[7-bromo-5-(trifluoromethoxy)-2,3-dihydroindol-1-yl]-2-oxoethyl]phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 90299351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).