(NE)-N-[(2Z)-2-[(1-benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine

C23H23N3O — CID 71580903

IUPAC(NE)-N-[(2Z)-2-[(1-benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
SMILESO/N=C1C(=C/c2cn(Cc3ccccc3)c3ccccc23)/N2CCC/1CC2
InChIInChI=1S/C23H23N3O/c27-24-23-18-10-12-25(13-11-18)22(23)14-19-16-26(15-17-6-2-1-3-7-17)21-9-5-4-8-20(19)21/h1-9,14,16,18,27H,10-13,15H2/b22-14-,24-23+
InChIKeyTWBUPULQFPALSA-INSNIRTPSA-N
MW357.46 g/mol
LogP4.59
Rot. Bonds3

About (NE)-N-[(2Z)-2-[(1-benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine

(NE)-N-[(2Z)-2-[(1-benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine (PubChem CID 71580903) has the molecular formula C23H23N3O and a molecular weight of 357.46 g/mol. Its IUPAC name is (NE)-N-[(2Z)-2-[(1-benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2Z)-2-[(1-benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
PubChem CID71580903
Molecular FormulaC23H23N3O
Molecular Weight357.46 g/mol
Exact Mass357.18
IUPAC Name(NE)-N-[(2Z)-2-[(1-benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
SMILESO/N=C1C(=C/c2cn(Cc3ccccc3)c3ccccc23)/N2CCC/1CC2
InChIInChI=1S/C23H23N3O/c27-24-23-18-10-12-25(13-11-18)22(23)14-19-16-26(15-17-6-2-1-3-7-17)21-9-5-4-8-20(19)21/h1-9,14,16,18,27H,10-13,15H2/b22-14-,24-23+
InChIKeyTWBUPULQFPALSA-INSNIRTPSA-N
XLogP4.59
TPSA40.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 (NE)-N-[(2Z)-2-[(1-benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2Z)-2-[(1-benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine (CID 71580903) is (NE)-N-[(2Z)-2-[(1-benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2Z)-2-[(1-benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2Z)-2-[(1-benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine is O/N=C1C(=C/c2cn(Cc3ccccc3)c3ccccc23)/N2CCC/1CC2.
What is the InChIKey of (NE)-N-[(2Z)-2-[(1-benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The InChIKey is TWBUPULQFPALSA-INSNIRTPSA-N. The full InChI is InChI=1S/C23H23N3O/c27-24-23-18-10-12-25(13-11-18)22(23)14-19-16-26(15-17-6-2-1-3-7-17)21-9-5-4-8-20(19)21/h1-9,14,16,18,27H,10-13,15H2/b22-14-,24-23+.
What are the key properties of (NE)-N-[(2Z)-2-[(1-benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
(NE)-N-[(2Z)-2-[(1-benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine has a molecular weight of 357.46 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(2Z)-2-[(1-benzylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine is sourced from PubChem (CID 71580903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).