3-[(4-chlorophenyl)methoxyimino]-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one

C23H16ClF3N2O2 — CID 2766664

IUPAC3-[(4-chlorophenyl)methoxyimino]-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
SMILESO=C1C(=NOCc2ccc(Cl)cc2)c2ccccc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16ClF3N2O2/c24-18-10-8-15(9-11-18)14-31-28-21-19-6-1-2-7-20(19)29(22(21)30)13-16-4-3-5-17(12-16)23(25,26)27/h1-12H,13-14H2
InChIKeyVZSIOPSNXWQWFN-UHFFFAOYSA-N
MW444.84 g/mol
LogP5.83
Rot. Bonds5

About 3-[(4-chlorophenyl)methoxyimino]-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one

3-[(4-chlorophenyl)methoxyimino]-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one (PubChem CID 2766664) has the molecular formula C23H16ClF3N2O2 and a molecular weight of 444.84 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methoxyimino]-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methoxyimino]-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
PubChem CID2766664
Molecular FormulaC23H16ClF3N2O2
Molecular Weight444.84 g/mol
Exact Mass444.09
IUPAC Name3-[(4-chlorophenyl)methoxyimino]-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one
SMILESO=C1C(=NOCc2ccc(Cl)cc2)c2ccccc2N1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H16ClF3N2O2/c24-18-10-8-15(9-11-18)14-31-28-21-19-6-1-2-7-20(19)29(22(21)30)13-16-4-3-5-17(12-16)23(25,26)27/h1-12H,13-14H2
InChIKeyVZSIOPSNXWQWFN-UHFFFAOYSA-N
XLogP5.83
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.84
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methoxyimino]-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?
The IUPAC name of 3-[(4-chlorophenyl)methoxyimino]-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one (CID 2766664) is 3-[(4-chlorophenyl)methoxyimino]-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methoxyimino]-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)methoxyimino]-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one is O=C1C(=NOCc2ccc(Cl)cc2)c2ccccc2N1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[(4-chlorophenyl)methoxyimino]-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?
The InChIKey is VZSIOPSNXWQWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O2/c24-18-10-8-15(9-11-18)14-31-28-21-19-6-1-2-7-20(19)29(22(21)30)13-16-4-3-5-17(12-16)23(25,26)27/h1-12H,13-14H2.
What are the key properties of 3-[(4-chlorophenyl)methoxyimino]-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one?
3-[(4-chlorophenyl)methoxyimino]-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one has a molecular weight of 444.84 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methoxyimino]-1-[[3-(trifluoromethyl)phenyl]methyl]indol-2-one is sourced from PubChem (CID 2766664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).