[2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate

C22H20N6O3 — CID 53265708

IUPAC[2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate
SMILESCOc1cc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(C)cc23)ccc1OC(=O)C1CC1
InChIInChI=1S/C22H20N6O3/c1-12-3-7-16-15(9-12)19-20(24-16)25-22(28-26-19)27-23-11-13-4-8-17(18(10-13)30-2)31-21(29)14-5-6-14/h3-4,7-11,14H,5-6H2,1-2H3,(H2,24,25,27,28)/b23-11+
InChIKeyOKUDPUFYJHSLFQ-FOKLQQMPSA-N
MW416.44 g/mol
LogP3.58
Rot. Bonds6

About [2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate

[2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate (PubChem CID 53265708) has the molecular formula C22H20N6O3 and a molecular weight of 416.44 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate
PubChem CID53265708
Molecular FormulaC22H20N6O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Name[2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate
SMILESCOc1cc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(C)cc23)ccc1OC(=O)C1CC1
InChIInChI=1S/C22H20N6O3/c1-12-3-7-16-15(9-12)19-20(24-16)25-22(28-26-19)27-23-11-13-4-8-17(18(10-13)30-2)31-21(29)14-5-6-14/h3-4,7-11,14H,5-6H2,1-2H3,(H2,24,25,27,28)/b23-11+
InChIKeyOKUDPUFYJHSLFQ-FOKLQQMPSA-N
XLogP3.58
TPSA114.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.58
H-Bond Donors ≤ 52
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265305
[4-[(Z)-[(4,6-dimethylpyrimidin-2-yl)hydrazinylidene]methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 9013763
2-bromo-6-methoxy-4-[[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135478562
2-ethoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135470801
N-[(E)-(4-fluorophenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265203
4-bromo-2-methoxy-6-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135619843
N-[(E)-(4-ethoxy-3-methoxyphenyl)methylideneamino]-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265253
2,6-dibromo-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenol
CID 135504322
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-6-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 22304514
N-[(E)-(2-ethoxy-3-methoxyphenyl)methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 53265613
[4-[(Z)-(cyclopropanecarbonylhydrazinylidene)methyl]-2-methoxyphenyl] cyclopropanecarboxylate
CID 9234824
N-[[4-(dipropylamino)phenyl]methylideneamino]-8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-amine
CID 6841972

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate (CID 53265708) is [2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate is COc1cc(/C=N/Nc2nnc3c(n2)[nH]c2ccc(C)cc23)ccc1OC(=O)C1CC1.
What is the InChIKey of [2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate?
The InChIKey is OKUDPUFYJHSLFQ-FOKLQQMPSA-N. The full InChI is InChI=1S/C22H20N6O3/c1-12-3-7-16-15(9-12)19-20(24-16)25-22(28-26-19)27-23-11-13-4-8-17(18(10-13)30-2)31-21(29)14-5-6-14/h3-4,7-11,14H,5-6H2,1-2H3,(H2,24,25,27,28)/b23-11+.
What are the key properties of [2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate?
[2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate has a molecular weight of 416.44 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 53265708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).