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

C26H22Br2N6O2 — CID 53265785

IUPAC8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCOc1cc(/C=N/Nc2nnc3c4cc(Br)ccc4n(C)c3n2)cc(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C26H22Br2N6O2/c1-15-5-4-6-16(9-15)14-36-24-20(28)10-17(11-22(24)35-3)13-29-32-26-30-25-23(31-33-26)19-12-18(27)7-8-21(19)34(25)2/h4-13H,14H2,1-3H3,(H,30,32,33)/b29-13+
InChIKeyDJVPECDBXWYIAQ-VFLNYLIXSA-N
MW610.31 g/mol
LogP6.38
Rot. Bonds7

About 8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine

8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine (PubChem CID 53265785) has the molecular formula C26H22Br2N6O2 and a molecular weight of 610.31 g/mol. Its IUPAC name is 8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine.

Molecular Properties

Compound Name8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
PubChem CID53265785
Molecular FormulaC26H22Br2N6O2
Molecular Weight610.31 g/mol
Exact Mass608.02
IUPAC Name8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
SMILESCOc1cc(/C=N/Nc2nnc3c4cc(Br)ccc4n(C)c3n2)cc(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C26H22Br2N6O2/c1-15-5-4-6-16(9-15)14-36-24-20(28)10-17(11-22(24)35-3)13-29-32-26-30-25-23(31-33-26)19-12-18(27)7-8-21(19)34(25)2/h4-13H,14H2,1-3H3,(H,30,32,33)/b29-13+
InChIKeyDJVPECDBXWYIAQ-VFLNYLIXSA-N
XLogP6.38
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.31
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265791
N-[(E)-benzylideneamino]-8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 19163831
N-[(E)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-5-butyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265562
4-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135580336
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265171
8-bromo-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265311
2-[(E)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135726325
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
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
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265254
4-[(Z)-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135648188
5,7-dibromo-N-[(Z)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 21375917

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The IUPAC name of 8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine (CID 53265785) is 8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine.
What is the SMILES notation for 8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The canonical SMILES for 8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine is COc1cc(/C=N/Nc2nnc3c4cc(Br)ccc4n(C)c3n2)cc(Br)c1OCc1cccc(C)c1.
What is the InChIKey of 8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
The InChIKey is DJVPECDBXWYIAQ-VFLNYLIXSA-N. The full InChI is InChI=1S/C26H22Br2N6O2/c1-15-5-4-6-16(9-15)14-36-24-20(28)10-17(11-22(24)35-3)13-29-32-26-30-25-23(31-33-26)19-12-18(27)7-8-21(19)34(25)2/h4-13H,14H2,1-3H3,(H,30,32,33)/b29-13+.
What are the key properties of 8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine?
8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine has a molecular weight of 610.31 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-[(E)-[3-bromo-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-5-methyl-[1,2,4]triazino[5,6-b]indol-3-amine is sourced from PubChem (CID 53265785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).