(NE)-N-[(2Z)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine

C23H22ClN3O — CID 71580904

IUPAC(NE)-N-[(2Z)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
SMILESO/N=C1C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)/N2CCC/1CC2
InChIInChI=1S/C23H22ClN3O/c24-19-7-5-16(6-8-19)14-27-15-18(20-3-1-2-4-21(20)27)13-22-23(25-28)17-9-11-26(22)12-10-17/h1-8,13,15,17,28H,9-12,14H2/b22-13-,25-23+
InChIKeyHOPUHASKQSBUHB-BOHJDGTQSA-N
MW391.90 g/mol
LogP5.24
Rot. Bonds3

About (NE)-N-[(2Z)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine

(NE)-N-[(2Z)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine (PubChem CID 71580904) has the molecular formula C23H22ClN3O and a molecular weight of 391.90 g/mol. Its IUPAC name is (NE)-N-[(2Z)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(2Z)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
PubChem CID71580904
Molecular FormulaC23H22ClN3O
Molecular Weight391.90 g/mol
Exact Mass391.15
IUPAC Name(NE)-N-[(2Z)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine
SMILESO/N=C1C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)/N2CCC/1CC2
InChIInChI=1S/C23H22ClN3O/c24-19-7-5-16(6-8-19)14-27-15-18(20-3-1-2-4-21(20)27)13-22-23(25-28)17-9-11-26(22)12-10-17/h1-8,13,15,17,28H,9-12,14H2/b22-13-,25-23+
InChIKeyHOPUHASKQSBUHB-BOHJDGTQSA-N
XLogP5.24
TPSA40.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.24
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-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(2Z)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine (CID 71580904) is (NE)-N-[(2Z)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(2Z)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(2Z)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine is O/N=C1C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)/N2CCC/1CC2.
What is the InChIKey of (NE)-N-[(2Z)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
The InChIKey is HOPUHASKQSBUHB-BOHJDGTQSA-N. The full InChI is InChI=1S/C23H22ClN3O/c24-19-7-5-16(6-8-19)14-27-15-18(20-3-1-2-4-21(20)27)13-22-23(25-28)17-9-11-26(22)12-10-17/h1-8,13,15,17,28H,9-12,14H2/b22-13-,25-23+.
What are the key properties of (NE)-N-[(2Z)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine?
(NE)-N-[(2Z)-2-[[1-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine has a molecular weight of 391.90 g/mol, XLogP of 5.24, 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-[(4-chlorophenyl)methyl]indol-3-yl]methylidene]-1-azabicyclo[2.2.2]octan-3-ylidene]hydroxylamine is sourced from PubChem (CID 71580904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).