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

C28H30BrN5O3 — CID 126328490

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[2-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126328490) has the molecular formula C28H30BrN5O3 and a molecular weight of 564.48 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126328490
• Molecular Formula: C28H30BrN5O3
• Molecular Weight: 564.48 g/mol
• Exact Mass: 563.15
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)N2CCOCC2)c2ccccc12
• InChI: InChI=1S/C28H30BrN5O3/c1-4-18(2)27-31-24-10-9-20(29)15-22(24)28(36)34(27)30-16-23-19(3)33(25-8-6-5-7-21(23)25)17-26(35)32-11-13-37-14-12-32/h5-10,15-16,18H,4,11-14,17H2,1-3H3/t18-/m1/s1
• InChIKey: JFZYAEISKAMEKP-GOSISDBHSA-N
• XLogP: 4.68
• TPSA: 81.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.48
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[[2-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylideneamino]quinazolin-4-one (CID 126328490) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylideneamino]quinazolin-4-one.

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

The canonical SMILES for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylideneamino]quinazolin-4-one is CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n(CC(=O)N2CCOCC2)c2ccccc12.

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

The InChIKey is JFZYAEISKAMEKP-GOSISDBHSA-N. The full InChI is InChI=1S/C28H30BrN5O3/c1-4-18(2)27-31-24-10-9-20(29)15-22(24)28(36)34(27)30-16-23-19(3)33(25-8-6-5-7-21(23)25)17-26(35)32-11-13-37-14-12-32/h5-10,15-16,18H,4,11-14,17H2,1-3H3/t18-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[2-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 564.48 g/mol, XLogP of 4.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-[(2R)-butan-2-yl]-3-[[2-methyl-1-(2-morpholin-4-yl-2-oxoethyl)indol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126328490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).