4-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-5H-[1,2,4]triazino[5,6-b]indol-3-one

C17H10N6O2 — CID 135492484

IUPAC4-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-5H-[1,2,4]triazino[5,6-b]indol-3-one
SMILESO=C1Nc2ccccc2/C1=N\n1c(=O)nnc2c3ccccc3[nH]c21
InChIInChI=1S/C17H10N6O2/c24-16-14(10-6-2-4-8-12(10)19-16)22-23-15-13(20-21-17(23)25)9-5-1-3-7-11(9)18-15/h1-8,18H,(H,19,22,24)
InChIKeyJFLBMHBLSUPQQJ-UHFFFAOYSA-N
MW330.31 g/mol
LogP1.48
Rot. Bonds1

About 4-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-5H-[1,2,4]triazino[5,6-b]indol-3-one

4-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-5H-[1,2,4]triazino[5,6-b]indol-3-one (PubChem CID 135492484) has the molecular formula C17H10N6O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 4-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-5H-[1,2,4]triazino[5,6-b]indol-3-one.

Molecular Properties

Compound Name4-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-5H-[1,2,4]triazino[5,6-b]indol-3-one
PubChem CID135492484
Molecular FormulaC17H10N6O2
Molecular Weight330.31 g/mol
Exact Mass330.09
IUPAC Name4-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-5H-[1,2,4]triazino[5,6-b]indol-3-one
SMILESO=C1Nc2ccccc2/C1=N\n1c(=O)nnc2c3ccccc3[nH]c21
InChIInChI=1S/C17H10N6O2/c24-16-14(10-6-2-4-8-12(10)19-16)22-23-15-13(20-21-17(23)25)9-5-1-3-7-11(9)18-15/h1-8,18H,(H,19,22,24)
InChIKeyJFLBMHBLSUPQQJ-UHFFFAOYSA-N
XLogP1.48
TPSA105.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-5H-[1,2,4]triazino[5,6-b]indol-3-one with MolForge

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Related Compounds

2-[(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
CID 135484693
2-methylsulfanyl-3-[(E)-(2-oxo-1H-indol-3-ylidene)amino]quinazolin-4-one
CID 135404753
4,5,6,7-tetrachloro-2-[(E)-(2-oxo-1H-indol-3-ylidene)amino]isoindole-1,3-dione
CID 135908700
3-[2-[(2-oxo-1H-indol-3-ylidene)amino]phenyl]imino-1H-indol-2-one
CID 135406079
3-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]imidazolidine-2,4-dione
CID 135956380
(3aR,7aR)-2-[(Z)-(2-oxo-1H-indol-3-ylidene)amino]-3a,7a-dihydroisoindole-1,3-dione
CID 135583473
(3E)-3-(4-benzylpiperazin-1-yl)imino-1H-indol-2-one
CID 135505311
3-(2,6-dimethylpiperidin-1-yl)imino-1H-indol-2-one
CID 135582235
3-(4-phenylpiperazin-1-yl)imino-1H-indol-2-one
CID 135455698
[(Z)-(2-oxo-1H-indol-3-ylidene)amino] acetate
CID 136661922
4,6-dimethyl-2-oxo-1-[(2-oxo-1H-indol-3-ylidene)amino]pyridine-3-carbonitrile
CID 135494823
2,5,7,8,16-pentazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,7,10,12,14-heptaene
CID 137250074

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-5H-[1,2,4]triazino[5,6-b]indol-3-one?
The IUPAC name of 4-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-5H-[1,2,4]triazino[5,6-b]indol-3-one (CID 135492484) is 4-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-5H-[1,2,4]triazino[5,6-b]indol-3-one.
What is the SMILES notation for 4-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-5H-[1,2,4]triazino[5,6-b]indol-3-one?
The canonical SMILES for 4-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-5H-[1,2,4]triazino[5,6-b]indol-3-one is O=C1Nc2ccccc2/C1=N\n1c(=O)nnc2c3ccccc3[nH]c21.
What is the InChIKey of 4-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-5H-[1,2,4]triazino[5,6-b]indol-3-one?
The InChIKey is JFLBMHBLSUPQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N6O2/c24-16-14(10-6-2-4-8-12(10)19-16)22-23-15-13(20-21-17(23)25)9-5-1-3-7-11(9)18-15/h1-8,18H,(H,19,22,24).
What are the key properties of 4-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-5H-[1,2,4]triazino[5,6-b]indol-3-one?
4-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-5H-[1,2,4]triazino[5,6-b]indol-3-one has a molecular weight of 330.31 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-(2-oxo-1H-indol-3-ylidene)amino]-5H-[1,2,4]triazino[5,6-b]indol-3-one is sourced from PubChem (CID 135492484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).