(3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one

C17H17N3O2 — CID 53310131

IUPAC(3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
SMILESCCc1nc(/C=C2\C(=O)Nc3ccc(C(C)=O)cc32)c(C)[nH]1
InChIInChI=1S/C17H17N3O2/c1-4-16-18-9(2)15(19-16)8-13-12-7-11(10(3)21)5-6-14(12)20-17(13)22/h5-8H,4H2,1-3H3,(H,18,19)(H,20,22)/b13-8-
InChIKeyFXNNXPZDNVYJBC-JYRVWZFOSA-N
MW295.34 g/mol
LogP2.98
Rot. Bonds3

About (3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one

(3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one (PubChem CID 53310131) has the molecular formula C17H17N3O2 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
PubChem CID53310131
Molecular FormulaC17H17N3O2
Molecular Weight295.34 g/mol
Exact Mass295.13
IUPAC Name(3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
SMILESCCc1nc(/C=C2\C(=O)Nc3ccc(C(C)=O)cc32)c(C)[nH]1
InChIInChI=1S/C17H17N3O2/c1-4-16-18-9(2)15(19-16)8-13-12-7-11(10(3)21)5-6-14(12)20-17(13)22/h5-8H,4H2,1-3H3,(H,18,19)(H,20,22)/b13-8-
InChIKeyFXNNXPZDNVYJBC-JYRVWZFOSA-N
XLogP2.98
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one (CID 53310131) is (3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one is CCc1nc(/C=C2\C(=O)Nc3ccc(C(C)=O)cc32)c(C)[nH]1.
What is the InChIKey of (3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The InChIKey is FXNNXPZDNVYJBC-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H17N3O2/c1-4-16-18-9(2)15(19-16)8-13-12-7-11(10(3)21)5-6-14(12)20-17(13)22/h5-8H,4H2,1-3H3,(H,18,19)(H,20,22)/b13-8-.
What are the key properties of (3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
(3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one has a molecular weight of 295.34 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 53310131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).