1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

C25H20F3N3O2 — CID 87894763

IUPAC1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESCC1CN1Cc1cc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)ccc1O
InChIInChI=1S/C25H20F3N3O2/c1-15-13-30(15)14-16-11-19(9-10-22(16)32)31-21-8-3-2-7-20(21)23(24(31)33)29-18-6-4-5-17(12-18)25(26,27)28/h2-12,15,32H,13-14H2,1H3/b29-23+
InChIKeyUWGGDTWGBQWYPS-BYNJWEBRSA-N
MW451.45 g/mol
LogP5.41
Rot. Bonds4

About 1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one

1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (PubChem CID 87894763) has the molecular formula C25H20F3N3O2 and a molecular weight of 451.45 g/mol. Its IUPAC name is 1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.

Molecular Properties

Compound Name1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
PubChem CID87894763
Molecular FormulaC25H20F3N3O2
Molecular Weight451.45 g/mol
Exact Mass451.15
IUPAC Name1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one
SMILESCC1CN1Cc1cc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)ccc1O
InChIInChI=1S/C25H20F3N3O2/c1-15-13-30(15)14-16-11-19(9-10-22(16)32)31-21-8-3-2-7-20(21)23(24(31)33)29-18-6-4-5-17(12-18)25(26,27)28/h2-12,15,32H,13-14H2,1H3/b29-23+
InChIKeyUWGGDTWGBQWYPS-BYNJWEBRSA-N
XLogP5.41
TPSA55.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The IUPAC name of 1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one (CID 87894763) is 1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one.
What is the SMILES notation for 1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The canonical SMILES for 1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is CC1CN1Cc1cc(N2C(=O)/C(=N/c3cccc(C(F)(F)F)c3)c3ccccc32)ccc1O.
What is the InChIKey of 1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
The InChIKey is UWGGDTWGBQWYPS-BYNJWEBRSA-N. The full InChI is InChI=1S/C25H20F3N3O2/c1-15-13-30(15)14-16-11-19(9-10-22(16)32)31-21-8-3-2-7-20(21)23(24(31)33)29-18-6-4-5-17(12-18)25(26,27)28/h2-12,15,32H,13-14H2,1H3/b29-23+.
What are the key properties of 1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one?
1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one has a molecular weight of 451.45 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-3-[(2-methylaziridin-1-yl)methyl]phenyl]-3-[3-(trifluoromethyl)phenyl]iminoindol-2-one is sourced from PubChem (CID 87894763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).