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

C28H26BrClN6O2 — CID 53265510

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

N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265510) has the molecular formula C28H26BrClN6O2 and a molecular weight of 593.91 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-butyl-[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-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
• PubChem CID: 53265510
• Molecular Formula: C28H26BrClN6O2
• Molecular Weight: 593.91 g/mol
• Exact Mass: 592.10
• IUPAC Name: N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
• SMILES: CCCCn1c2ccccc2c2nnc(N/N=C/c3cc(Br)c(OCc4ccccc4Cl)c(OC)c3)nc21
• InChI: InChI=1S/C28H26BrClN6O2/c1-3-4-13-36-23-12-8-6-10-20(23)25-27(36)32-28(35-33-25)34-31-16-18-14-21(29)26(24(15-18)37-2)38-17-19-9-5-7-11-22(19)30/h5-12,14-16H,3-4,13,17H2,1-2H3,(H,32,34,35)/b31-16+
• InChIKey: TXTUTZRCDHHAPO-WCMJOSRZSA-N
• XLogP: 7.23
• TPSA: 86.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.91
LogP ≤ 5	7.23
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-butyl-[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-butyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265510) is N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-butyl-[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-butyl-[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-butyl-[1,2,4]triazino[5,6-b]indol-3-amine is CCCCn1c2ccccc2c2nnc(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-butyl-[1,2,4]triazino[5,6-b]indol-3-amine?

The InChIKey is TXTUTZRCDHHAPO-WCMJOSRZSA-N. The full InChI is InChI=1S/C28H26BrClN6O2/c1-3-4-13-36-23-12-8-6-10-20(23)25-27(36)32-28(35-33-25)34-31-16-18-14-21(29)26(24(15-18)37-2)38-17-19-9-5-7-11-22(19)30/h5-12,14-16H,3-4,13,17H2,1-2H3,(H,32,34,35)/b31-16+.

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

N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 593.91 g/mol, XLogP of 7.23, 10 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-butyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).