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

C26H22BrClN6O2 — CID 53265496

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

N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265496) has the molecular formula C26H22BrClN6O2 and a molecular weight of 565.86 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

• Compound Name: N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
• PubChem CID: 53265496
• Molecular Formula: C26H22BrClN6O2
• Molecular Weight: 565.86 g/mol
• Exact Mass: 564.07
• IUPAC Name: N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine
• SMILES: CCn1c2ccccc2c2nnc(N/N=C/c3cc(Br)c(OCc4ccccc4Cl)c(OC)c3)nc21
• InChI: InChI=1S/C26H22BrClN6O2/c1-3-34-21-11-7-5-9-18(21)23-25(34)30-26(33-31-23)32-29-14-16-12-19(27)24(22(13-16)35-2)36-15-17-8-4-6-10-20(17)28/h4-14H,3,15H2,1-2H3,(H,30,32,33)/b29-14+
• InChIKey: TWUYRQHLTNLZIZ-IPPBACCNSA-N
• XLogP: 6.45
• TPSA: 86.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.86
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine?

The IUPAC name of N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265496) is N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine.

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

The canonical SMILES for N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine is CCn1c2ccccc2c2nnc(N/N=C/c3cc(Br)c(OCc4ccccc4Cl)c(OC)c3)nc21.

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

The InChIKey is TWUYRQHLTNLZIZ-IPPBACCNSA-N. The full InChI is InChI=1S/C26H22BrClN6O2/c1-3-34-21-11-7-5-9-18(21)23-25(34)30-26(33-31-23)32-29-14-16-12-19(27)24(22(13-16)35-2)36-15-17-8-4-6-10-20(17)28/h4-14H,3,15H2,1-2H3,(H,30,32,33)/b29-14+.

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

N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 565.86 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-ethyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).