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

C36H33N5O4 — CID 126308836

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

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126308836) has the molecular formula C36H33N5O4 and a molecular weight of 599.69 g/mol. Its IUPAC name is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126308836
• Molecular Formula: C36H33N5O4
• Molecular Weight: 599.69 g/mol
• Exact Mass: 599.25
• IUPAC Name: 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1C(C)C
• InChI: InChI=1S/C36H33N5O4/c1-22(2)29-19-30(23(3)18-34(29)45-5)35-38-32-12-8-6-11-28(32)36(42)40(35)37-20-31-24(4)39(33-13-9-7-10-27(31)33)21-25-14-16-26(17-15-25)41(43)44/h6-20,22H,21H2,1-5H3
• InChIKey: DVOFLXUJGKEVQK-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 104.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.69
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (CID 126308836) is 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is COc1cc(C)c(-c2nc3ccccc3c(=O)n2N=Cc2c(C)n(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)cc1C(C)C.

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

The InChIKey is DVOFLXUJGKEVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O4/c1-22(2)29-19-30(23(3)18-34(29)45-5)35-38-32-12-8-6-11-28(32)36(42)40(35)37-20-31-24(4)39(33-13-9-7-10-27(31)33)21-25-14-16-26(17-15-25)41(43)44/h6-20,22H,21H2,1-5H3.

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

2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 599.69 g/mol, XLogP of 7.61, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-3-[[2-methyl-1-[(4-nitrophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126308836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).