4-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]benzaldehyde

C22H18N2O2 — CID 118696400

IUPAC4-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]benzaldehyde
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4ccc(C=O)cc4)cc32)[nH]1
InChIInChI=1S/C22H18N2O2/c1-13-9-14(2)23-21(13)11-19-18-10-17(7-8-20(18)24-22(19)26)16-5-3-15(12-25)4-6-16/h3-12,23H,1-2H3,(H,24,26)/b19-11-
InChIKeyRABWTLKFYXCNBY-ODLFYWEKSA-N
MW342.40 g/mol
LogP4.60
Rot. Bonds3

About 4-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]benzaldehyde

4-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]benzaldehyde (PubChem CID 118696400) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 4-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]benzaldehyde.

Molecular Properties

Compound Name4-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]benzaldehyde
PubChem CID118696400
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name4-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]benzaldehyde
SMILESCc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4ccc(C=O)cc4)cc32)[nH]1
InChIInChI=1S/C22H18N2O2/c1-13-9-14(2)23-21(13)11-19-18-10-17(7-8-20(18)24-22(19)26)16-5-3-15(12-25)4-6-16/h3-12,23H,1-2H3,(H,24,26)/b19-11-
InChIKeyRABWTLKFYXCNBY-ODLFYWEKSA-N
XLogP4.60
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]benzaldehyde?
The IUPAC name of 4-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]benzaldehyde (CID 118696400) is 4-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]benzaldehyde.
What is the SMILES notation for 4-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]benzaldehyde?
The canonical SMILES for 4-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]benzaldehyde is Cc1cc(C)c(/C=C2\C(=O)Nc3ccc(-c4ccc(C=O)cc4)cc32)[nH]1.
What is the InChIKey of 4-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]benzaldehyde?
The InChIKey is RABWTLKFYXCNBY-ODLFYWEKSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-13-9-14(2)23-21(13)11-19-18-10-17(7-8-20(18)24-22(19)26)16-5-3-15(12-25)4-6-16/h3-12,23H,1-2H3,(H,24,26)/b19-11-.
What are the key properties of 4-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]benzaldehyde?
4-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]benzaldehyde has a molecular weight of 342.40 g/mol, XLogP of 4.60, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-[(3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-2-oxo-1H-indol-5-yl]benzaldehyde is sourced from PubChem (CID 118696400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).