methyl 2-oxo-3-[C-phenyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate

C24H17F3N2O3 — CID 90897494

IUPACmethyl 2-oxo-3-[C-phenyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C24H17F3N2O3/c1-32-23(31)15-7-12-18-19(13-15)29-22(30)20(18)21(14-5-3-2-4-6-14)28-17-10-8-16(9-11-17)24(25,26)27/h2-13,20H,1H3,(H,29,30)/b28-21+
InChIKeyOXUJVEZCGSFQTD-SGWCAAJKSA-N
MW438.41 g/mol
LogP5.35
Rot. Bonds4

About methyl 2-oxo-3-[C-phenyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate

methyl 2-oxo-3-[C-phenyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate (PubChem CID 90897494) has the molecular formula C24H17F3N2O3 and a molecular weight of 438.41 g/mol. Its IUPAC name is methyl 2-oxo-3-[C-phenyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-3-[C-phenyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
PubChem CID90897494
Molecular FormulaC24H17F3N2O3
Molecular Weight438.41 g/mol
Exact Mass438.12
IUPAC Namemethyl 2-oxo-3-[C-phenyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(C(F)(F)F)cc1)c1ccccc1
InChIInChI=1S/C24H17F3N2O3/c1-32-23(31)15-7-12-18-19(13-15)29-22(30)20(18)21(14-5-3-2-4-6-14)28-17-10-8-16(9-11-17)24(25,26)27/h2-13,20H,1H3,(H,29,30)/b28-21+
InChIKeyOXUJVEZCGSFQTD-SGWCAAJKSA-N
XLogP5.35
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-3-[C-phenyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate?
The IUPAC name of methyl 2-oxo-3-[C-phenyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate (CID 90897494) is methyl 2-oxo-3-[C-phenyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate.
What is the SMILES notation for methyl 2-oxo-3-[C-phenyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate?
The canonical SMILES for methyl 2-oxo-3-[C-phenyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate is COC(=O)c1ccc2c(c1)NC(=O)C2/C(=N/c1ccc(C(F)(F)F)cc1)c1ccccc1.
What is the InChIKey of methyl 2-oxo-3-[C-phenyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate?
The InChIKey is OXUJVEZCGSFQTD-SGWCAAJKSA-N. The full InChI is InChI=1S/C24H17F3N2O3/c1-32-23(31)15-7-12-18-19(13-15)29-22(30)20(18)21(14-5-3-2-4-6-14)28-17-10-8-16(9-11-17)24(25,26)27/h2-13,20H,1H3,(H,29,30)/b28-21+.
What are the key properties of methyl 2-oxo-3-[C-phenyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate?
methyl 2-oxo-3-[C-phenyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate has a molecular weight of 438.41 g/mol, XLogP of 5.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-3-[C-phenyl-N-[4-(trifluoromethyl)phenyl]carbonimidoyl]-1,3-dihydroindole-6-carboxylate is sourced from PubChem (CID 90897494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).