6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one

C28H24BrClN4O — CID 126323944

About 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one

6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126323944) has the molecular formula C28H24BrClN4O and a molecular weight of 547.88 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126323944
• Molecular Formula: C28H24BrClN4O
• Molecular Weight: 547.88 g/mol
• Exact Mass: 546.08
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccccc2Cl)c2ccccc12
• InChI: InChI=1S/C28H24BrClN4O/c1-3-18(2)27-32-25-13-12-21(29)14-23(25)28(35)34(27)31-15-20-17-33(26-11-7-5-9-22(20)26)16-19-8-4-6-10-24(19)30/h4-15,17-18H,3,16H2,1-2H3/t18-/m1/s1
• InChIKey: VUSSPVMPRHFYIG-GOSISDBHSA-N
• XLogP: 7.21
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.88
LogP ≤ 5	7.21
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-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one (CID 126323944) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(Cc2ccccc2Cl)c2ccccc12.

What is the InChIKey of 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one?

The InChIKey is VUSSPVMPRHFYIG-GOSISDBHSA-N. The full InChI is InChI=1S/C28H24BrClN4O/c1-3-18(2)27-32-25-13-12-21(29)14-23(25)28(35)34(27)31-15-20-17-33(26-11-7-5-9-22(20)26)16-19-8-4-6-10-24(19)30/h4-15,17-18H,3,16H2,1-2H3/t18-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 547.88 g/mol, XLogP of 7.21, 6 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-chlorophenyl)methyl]indol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126323944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).