6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one

C24H23BrN4O — CID 126299561

About 6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one

6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one (PubChem CID 126299561) has the molecular formula C24H23BrN4O and a molecular weight of 463.38 g/mol. Its IUPAC name is 6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
• PubChem CID: 126299561
• Molecular Formula: C24H23BrN4O
• Molecular Weight: 463.38 g/mol
• Exact Mass: 462.11
• IUPAC Name: 6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one
• SMILES: C=CCn1c(C)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21
• InChI: InChI=1S/C24H23BrN4O/c1-5-12-28-16(4)20(18-8-6-7-9-22(18)28)14-26-29-23(15(2)3)27-21-11-10-17(25)13-19(21)24(29)30/h5-11,13-15H,1,12H2,2-4H3
• InChIKey: IBZMRJONVIPBCT-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.38
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?

The IUPAC name of 6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one (CID 126299561) is 6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one.

What is the SMILES notation for 6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?

The canonical SMILES for 6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one is C=CCn1c(C)c(C=Nn2c(C(C)C)nc3ccc(Br)cc3c2=O)c2ccccc21.

What is the InChIKey of 6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?

The InChIKey is IBZMRJONVIPBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O/c1-5-12-28-16(4)20(18-8-6-7-9-22(18)28)14-26-29-23(15(2)3)27-21-11-10-17(25)13-19(21)24(29)30/h5-11,13-15H,1,12H2,2-4H3.

What are the key properties of 6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one?

6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one has a molecular weight of 463.38 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(2-methyl-1-prop-2-enylindol-3-yl)methylideneamino]-2-propan-2-ylquinazolin-4-one is sourced from PubChem (CID 126299561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).