2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one

C36H33FN4O2 — CID 126280116

About 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126280116) has the molecular formula C36H33FN4O2 and a molecular weight of 572.68 g/mol. Its IUPAC name is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126280116
• Molecular Formula: C36H33FN4O2
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.26
• IUPAC Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cn(Cc3ccccc3F)c3ccccc23)cc1C(C)C
• InChI: InChI=1S/C36H33FN4O2/c1-5-43-34-18-24(4)30(19-29(34)23(2)3)35-39-32-16-10-7-14-28(32)36(42)41(35)38-20-26-22-40(33-17-11-8-13-27(26)33)21-25-12-6-9-15-31(25)37/h6-20,22-23H,5,21H2,1-4H3
• InChIKey: AQBHQJMXPMXRTD-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 61.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
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-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (CID 126280116) is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cn(Cc3ccccc3F)c3ccccc23)cc1C(C)C.

What is the InChIKey of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is AQBHQJMXPMXRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33FN4O2/c1-5-43-34-18-24(4)30(19-29(34)23(2)3)35-39-32-16-10-7-14-28(32)36(42)41(35)38-20-26-22-40(33-17-11-8-13-27(26)33)21-25-12-6-9-15-31(25)37/h6-20,22-23H,5,21H2,1-4H3.

What are the key properties of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 572.68 g/mol, XLogP of 7.92, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126280116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).