N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine

C29H28BrClN6O — CID 53265463

About N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine

N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265463) has the molecular formula C29H28BrClN6O and a molecular weight of 591.94 g/mol. Its IUPAC name is N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

• Compound Name: N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine
• PubChem CID: 53265463
• Molecular Formula: C29H28BrClN6O
• Molecular Weight: 591.94 g/mol
• Exact Mass: 590.12
• IUPAC Name: N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine
• SMILES: CCCCCCn1c2ccccc2c2nnc(N/N=C/c3cc(Br)ccc3OCc3ccccc3Cl)nc21
• InChI: InChI=1S/C29H28BrClN6O/c1-2-3-4-9-16-37-25-13-8-6-11-23(25)27-28(37)33-29(36-34-27)35-32-18-21-17-22(30)14-15-26(21)38-19-20-10-5-7-12-24(20)31/h5-8,10-15,17-18H,2-4,9,16,19H2,1H3,(H,33,35,36)/b32-18+
• InChIKey: LUOQZMGPTGOJOP-KCSSXMTESA-N
• XLogP: 8.00
• TPSA: 77.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.94
LogP ≤ 5	8.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine?

The IUPAC name of N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265463) is N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine.

What is the SMILES notation for N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine?

The canonical SMILES for N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine is CCCCCCn1c2ccccc2c2nnc(N/N=C/c3cc(Br)ccc3OCc3ccccc3Cl)nc21.

What is the InChIKey of N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine?

The InChIKey is LUOQZMGPTGOJOP-KCSSXMTESA-N. The full InChI is InChI=1S/C29H28BrClN6O/c1-2-3-4-9-16-37-25-13-8-6-11-23(25)27-28(37)33-29(36-34-27)35-32-18-21-17-22(30)14-15-26(21)38-19-20-10-5-7-12-24(20)31/h5-8,10-15,17-18H,2-4,9,16,19H2,1H3,(H,33,35,36)/b32-18+.

What are the key properties of N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine?

N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 591.94 g/mol, XLogP of 8.00, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-hexyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).