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

C24H18BrClN6O — CID 53265564

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

N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265564) has the molecular formula C24H18BrClN6O and a molecular weight of 521.81 g/mol. Its IUPAC name is N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-[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-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
• PubChem CID: 53265564
• Molecular Formula: C24H18BrClN6O
• Molecular Weight: 521.81 g/mol
• Exact Mass: 520.04
• IUPAC Name: N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
• SMILES: Cn1c2ccccc2c2nnc(N/N=C/c3cc(Br)ccc3OCc3ccccc3Cl)nc21
• InChI: InChI=1S/C24H18BrClN6O/c1-32-20-9-5-3-7-18(20)22-23(32)28-24(31-29-22)30-27-13-16-12-17(25)10-11-21(16)33-14-15-6-2-4-8-19(15)26/h2-13H,14H2,1H3,(H,28,30,31)/b27-13+
• InChIKey: JCNRAWNOBWHCGL-UVHMKAGCSA-N
• XLogP: 5.96
• TPSA: 77.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.81
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-methyl-[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-methyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265564) is N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-[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-methyl-[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-methyl-[1,2,4]triazino[5,6-b]indol-3-amine is Cn1c2ccccc2c2nnc(N/N=C/c3cc(Br)ccc3OCc3ccccc3Cl)nc21.

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

The InChIKey is JCNRAWNOBWHCGL-UVHMKAGCSA-N. The full InChI is InChI=1S/C24H18BrClN6O/c1-32-20-9-5-3-7-18(20)22-23(32)28-24(31-29-22)30-27-13-16-12-17(25)10-11-21(16)33-14-15-6-2-4-8-19(15)26/h2-13H,14H2,1H3,(H,28,30,31)/b27-13+.

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

N-[(E)-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 521.81 g/mol, XLogP of 5.96, 6 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-methyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).