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

C26H29BrN4O — CID 126324586

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one (PubChem CID 126324586) has the molecular formula C26H29BrN4O and a molecular weight of 493.45 g/mol. Its IUPAC name is 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one.

Molecular Properties

• Compound Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one
• PubChem CID: 126324586
• Molecular Formula: C26H29BrN4O
• Molecular Weight: 493.45 g/mol
• Exact Mass: 492.15
• IUPAC Name: 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one
• SMILES: CC[C@@H](C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1c(C)n([C@H](C)CC)c2ccccc12
• InChI: InChI=1S/C26H29BrN4O/c1-6-16(3)25-29-23-13-12-19(27)14-21(23)26(32)31(25)28-15-22-18(5)30(17(4)7-2)24-11-9-8-10-20(22)24/h8-17H,6-7H2,1-5H3/t16-,17-/m1/s1
• InChIKey: VRTXAPLPUVOHMK-IAGOWNOFSA-N
• XLogP: 6.79
• TPSA: 52.18 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.45
LogP ≤ 5	6.79
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-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one?

The IUPAC name of 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one (CID 126324586) is 6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one.

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

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

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

The InChIKey is VRTXAPLPUVOHMK-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H29BrN4O/c1-6-16(3)25-29-23-13-12-19(27)14-21(23)26(32)31(25)28-15-22-18(5)30(17(4)7-2)24-11-9-8-10-20(22)24/h8-17H,6-7H2,1-5H3/t16-,17-/m1/s1.

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

6-bromo-2-[(2R)-butan-2-yl]-3-[[1-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one has a molecular weight of 493.45 g/mol, XLogP of 6.79, 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-[(2R)-butan-2-yl]-2-methylindol-3-yl]methylideneamino]quinazolin-4-one is sourced from PubChem (CID 126324586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).