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

C34H30N6O4 — CID 126306973

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

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126306973) has the molecular formula C34H30N6O4 and a molecular weight of 586.65 g/mol. Its IUPAC name is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126306973
• Molecular Formula: C34H30N6O4
• Molecular Weight: 586.65 g/mol
• Exact Mass: 586.23
• IUPAC Name: 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cn(-c3ccc([N+](=O)[O-])cn3)c3ccccc23)cc1C(C)C
• InChI: InChI=1S/C34H30N6O4/c1-5-44-31-16-22(4)28(17-27(31)21(2)3)33-37-29-12-8-6-11-26(29)34(41)39(33)36-18-23-20-38(30-13-9-7-10-25(23)30)32-15-14-24(19-35-32)40(42)43/h6-21H,5H2,1-4H3
• InChIKey: AJVMBWHZPITUMY-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 117.44 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.65
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one (CID 126306973) is 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one is CCOc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2cn(-c3ccc([N+](=O)[O-])cn3)c3ccccc23)cc1C(C)C.

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

The InChIKey is AJVMBWHZPITUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N6O4/c1-5-44-31-16-22(4)28(17-27(31)21(2)3)33-37-29-12-8-6-11-26(29)34(41)39(33)36-18-23-20-38(30-13-9-7-10-25(23)30)32-15-14-24(19-35-32)40(42)43/h6-21H,5H2,1-4H3.

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

2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 586.65 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-3-[[1-(5-nitro-2-pyridinyl)indol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126306973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).