4-[4-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]phenyl]-2H-phthalazin-1-one

C25H18F3N3O2 — CID 118556493

IUPAC4-[4-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]phenyl]-2H-phthalazin-1-one
SMILESO=C(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1CCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C25H18F3N3O2/c26-25(27,28)18-10-9-16-11-12-31(21(16)14-18)22(32)13-15-5-7-17(8-6-15)23-19-3-1-2-4-20(19)24(33)30-29-23/h1-10,14H,11-13H2,(H,30,33)
InChIKeyHIDOMHNIGUMAJB-UHFFFAOYSA-N
MW449.43 g/mol
LogP4.74
Rot. Bonds3

About 4-[4-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]phenyl]-2H-phthalazin-1-one

4-[4-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]phenyl]-2H-phthalazin-1-one (PubChem CID 118556493) has the molecular formula C25H18F3N3O2 and a molecular weight of 449.43 g/mol. Its IUPAC name is 4-[4-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]phenyl]-2H-phthalazin-1-one
PubChem CID118556493
Molecular FormulaC25H18F3N3O2
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC Name4-[4-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]phenyl]-2H-phthalazin-1-one
SMILESO=C(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1CCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C25H18F3N3O2/c26-25(27,28)18-10-9-16-11-12-31(21(16)14-18)22(32)13-15-5-7-17(8-6-15)23-19-3-1-2-4-20(19)24(33)30-29-23/h1-10,14H,11-13H2,(H,30,33)
InChIKeyHIDOMHNIGUMAJB-UHFFFAOYSA-N
XLogP4.74
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]phenyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]phenyl]-2H-phthalazin-1-one (CID 118556493) is 4-[4-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]phenyl]-2H-phthalazin-1-one is O=C(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1CCc2ccc(C(F)(F)F)cc21.
What is the InChIKey of 4-[4-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]phenyl]-2H-phthalazin-1-one?
The InChIKey is HIDOMHNIGUMAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O2/c26-25(27,28)18-10-9-16-11-12-31(21(16)14-18)22(32)13-15-5-7-17(8-6-15)23-19-3-1-2-4-20(19)24(33)30-29-23/h1-10,14H,11-13H2,(H,30,33).
What are the key properties of 4-[4-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]phenyl]-2H-phthalazin-1-one?
4-[4-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]phenyl]-2H-phthalazin-1-one has a molecular weight of 449.43 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-oxo-2-[6-(trifluoromethyl)-2,3-dihydroindol-1-yl]ethyl]phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 118556493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).