6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one

C27H31BrN4O — CID 126338255

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126338255) has the molecular formula C27H31BrN4O and a molecular weight of 507.48 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126338255
• Molecular Formula: C27H31BrN4O
• Molecular Weight: 507.48 g/mol
• Exact Mass: 506.17
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(C)(C)C)c2ccccc12
• InChI: InChI=1S/C27H31BrN4O/c1-7-17(2)25-30-23-13-12-19(28)14-21(23)26(33)32(25)29-15-22-18(3)31(16-27(4,5)6)24-11-9-8-10-20(22)24/h8-15,17H,7,16H2,1-6H3/t17-/m1/s1
• InChIKey: GAJUNVCUCJIQJJ-QGZVFWFLSA-N
• XLogP: 6.86
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one (CID 126338255) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one.

What is the SMILES notation for 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one?

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(C)(C)C)c2ccccc12.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is GAJUNVCUCJIQJJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H31BrN4O/c1-7-17(2)25-30-23-13-12-19(28)14-21(23)26(33)32(25)29-15-22-18(3)31(16-27(4,5)6)24-11-9-8-10-20(22)24/h8-15,17H,7,16H2,1-6H3/t17-/m1/s1.

What are the key properties of 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one?

6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 507.48 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-(2,2-dimethylpropyl)-2-methylindol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126338255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).