2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]-N-phenylacetamide

C32H22F3N5O2 — CID 126303562

About 2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]-N-phenylacetamide

2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]-N-phenylacetamide (PubChem CID 126303562) has the molecular formula C32H22F3N5O2 and a molecular weight of 565.56 g/mol. Its IUPAC name is 2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]-N-phenylacetamide
• PubChem CID: 126303562
• Molecular Formula: C32H22F3N5O2
• Molecular Weight: 565.56 g/mol
• Exact Mass: 565.17
• IUPAC Name: 2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]-N-phenylacetamide
• SMILES: O=C(Cn1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21)Nc1ccccc1
• InChI: InChI=1S/C32H22F3N5O2/c33-32(34,35)23-10-8-9-21(17-23)30-38-27-15-6-4-14-26(27)31(42)40(30)36-18-22-19-39(28-16-7-5-13-25(22)28)20-29(41)37-24-11-2-1-3-12-24/h1-19H,20H2,(H,37,41)
• InChIKey: LAGWQQVIZSGVLI-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 81.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.56
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]-N-phenylacetamide?

The IUPAC name of 2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]-N-phenylacetamide (CID 126303562) is 2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]-N-phenylacetamide.

What is the SMILES notation for 2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]-N-phenylacetamide?

The canonical SMILES for 2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]-N-phenylacetamide is O=C(Cn1cc(C=Nn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc3c2=O)c2ccccc21)Nc1ccccc1.

What is the InChIKey of 2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]-N-phenylacetamide?

The InChIKey is LAGWQQVIZSGVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F3N5O2/c33-32(34,35)23-10-8-9-21(17-23)30-38-27-15-6-4-14-26(27)31(42)40(30)36-18-22-19-39(28-16-7-5-13-25(22)28)20-29(41)37-24-11-2-1-3-12-24/h1-19H,20H2,(H,37,41).

What are the key properties of 2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]-N-phenylacetamide?

2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]-N-phenylacetamide has a molecular weight of 565.56 g/mol, XLogP of 6.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[4-oxo-2-[3-(trifluoromethyl)phenyl]quinazolin-3-yl]iminomethyl]indol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 126303562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).