(2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

C18H18N2O2 — CID 71580729

IUPAC(2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCC(=O)n1cc(/C=C2/C(=O)C3CCN2CC3)c2ccccc21
InChIInChI=1S/C18H18N2O2/c1-12(21)20-11-14(15-4-2-3-5-16(15)20)10-17-18(22)13-6-8-19(17)9-7-13/h2-5,10-11,13H,6-9H2,1H3/b17-10-
InChIKeyAYOODTCAGXPOPY-YVLHZVERSA-N
MW294.35 g/mol
LogP2.94
Rot. Bonds1

About (2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

(2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 71580729) has the molecular formula C18H18N2O2 and a molecular weight of 294.35 g/mol. Its IUPAC name is (2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name(2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID71580729
Molecular FormulaC18H18N2O2
Molecular Weight294.35 g/mol
Exact Mass294.14
IUPAC Name(2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESCC(=O)n1cc(/C=C2/C(=O)C3CCN2CC3)c2ccccc21
InChIInChI=1S/C18H18N2O2/c1-12(21)20-11-14(15-4-2-3-5-16(15)20)10-17-18(22)13-6-8-19(17)9-7-13/h2-5,10-11,13H,6-9H2,1H3/b17-10-
InChIKeyAYOODTCAGXPOPY-YVLHZVERSA-N
XLogP2.94
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of (2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 71580729) is (2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for (2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for (2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is CC(=O)n1cc(/C=C2/C(=O)C3CCN2CC3)c2ccccc21.
What is the InChIKey of (2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is AYOODTCAGXPOPY-YVLHZVERSA-N. The full InChI is InChI=1S/C18H18N2O2/c1-12(21)20-11-14(15-4-2-3-5-16(15)20)10-17-18(22)13-6-8-19(17)9-7-13/h2-5,10-11,13H,6-9H2,1H3/b17-10-.
What are the key properties of (2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one?
(2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 294.35 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(1-acetylindol-3-yl)methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 71580729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).