3-[3-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-1-ethyl-2-hydroxyindol-6-yl]-4,5-dihydro-1H-pyridazin-6-one

C22H21N5O2 — CID 135484394

IUPAC3-[3-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-1-ethyl-2-hydroxyindol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCn1c(O)c(/C=N/N=C/c2ccccc2)c2ccc(C3=NNC(=O)CC3)cc21
InChIInChI=1S/C22H21N5O2/c1-2-27-20-12-16(19-10-11-21(28)26-25-19)8-9-17(20)18(22(27)29)14-24-23-13-15-6-4-3-5-7-15/h3-9,12-14,29H,2,10-11H2,1H3,(H,26,28)/b23-13+,24-14+
InChIKeyJCWCUPNPWLPLTN-RNIAWFEPSA-N
MW387.44 g/mol
LogP3.43
Rot. Bonds5

About 3-[3-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-1-ethyl-2-hydroxyindol-6-yl]-4,5-dihydro-1H-pyridazin-6-one

3-[3-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-1-ethyl-2-hydroxyindol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (PubChem CID 135484394) has the molecular formula C22H21N5O2 and a molecular weight of 387.44 g/mol. Its IUPAC name is 3-[3-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-1-ethyl-2-hydroxyindol-6-yl]-4,5-dihydro-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[3-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-1-ethyl-2-hydroxyindol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
PubChem CID135484394
Molecular FormulaC22H21N5O2
Molecular Weight387.44 g/mol
Exact Mass387.17
IUPAC Name3-[3-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-1-ethyl-2-hydroxyindol-6-yl]-4,5-dihydro-1H-pyridazin-6-one
SMILESCCn1c(O)c(/C=N/N=C/c2ccccc2)c2ccc(C3=NNC(=O)CC3)cc21
InChIInChI=1S/C22H21N5O2/c1-2-27-20-12-16(19-10-11-21(28)26-25-19)8-9-17(20)18(22(27)29)14-24-23-13-15-6-4-3-5-7-15/h3-9,12-14,29H,2,10-11H2,1H3,(H,26,28)/b23-13+,24-14+
InChIKeyJCWCUPNPWLPLTN-RNIAWFEPSA-N
XLogP3.43
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-1-ethyl-2-hydroxyindol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The IUPAC name of 3-[3-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-1-ethyl-2-hydroxyindol-6-yl]-4,5-dihydro-1H-pyridazin-6-one (CID 135484394) is 3-[3-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-1-ethyl-2-hydroxyindol-6-yl]-4,5-dihydro-1H-pyridazin-6-one.
What is the SMILES notation for 3-[3-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-1-ethyl-2-hydroxyindol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The canonical SMILES for 3-[3-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-1-ethyl-2-hydroxyindol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is CCn1c(O)c(/C=N/N=C/c2ccccc2)c2ccc(C3=NNC(=O)CC3)cc21.
What is the InChIKey of 3-[3-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-1-ethyl-2-hydroxyindol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
The InChIKey is JCWCUPNPWLPLTN-RNIAWFEPSA-N. The full InChI is InChI=1S/C22H21N5O2/c1-2-27-20-12-16(19-10-11-21(28)26-25-19)8-9-17(20)18(22(27)29)14-24-23-13-15-6-4-3-5-7-15/h3-9,12-14,29H,2,10-11H2,1H3,(H,26,28)/b23-13+,24-14+.
What are the key properties of 3-[3-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-1-ethyl-2-hydroxyindol-6-yl]-4,5-dihydro-1H-pyridazin-6-one?
3-[3-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-1-ethyl-2-hydroxyindol-6-yl]-4,5-dihydro-1H-pyridazin-6-one has a molecular weight of 387.44 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(E)-[(E)-benzylidenehydrazinylidene]methyl]-1-ethyl-2-hydroxyindol-6-yl]-4,5-dihydro-1H-pyridazin-6-one is sourced from PubChem (CID 135484394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).