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

C15H12ClN3O2 — CID 53310127

IUPAC(3Z)-5-(2-chloroacetyl)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
SMILESCc1[nH]cnc1/C=C1\C(=O)Nc2ccc(C(=O)CCl)cc21
InChIInChI=1S/C15H12ClN3O2/c1-8-13(18-7-17-8)5-11-10-4-9(14(20)6-16)2-3-12(10)19-15(11)21/h2-5,7H,6H2,1H3,(H,17,18)(H,19,21)/b11-5-
InChIKeyVIRXUWUAZFKQHO-WZUFQYTHSA-N
MW301.73 g/mol
LogP2.63
Rot. Bonds3

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

(3Z)-5-(2-chloroacetyl)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one (PubChem CID 53310127) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is (3Z)-5-(2-chloroacetyl)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-(2-chloroacetyl)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
PubChem CID53310127
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name(3Z)-5-(2-chloroacetyl)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
SMILESCc1[nH]cnc1/C=C1\C(=O)Nc2ccc(C(=O)CCl)cc21
InChIInChI=1S/C15H12ClN3O2/c1-8-13(18-7-17-8)5-11-10-4-9(14(20)6-16)2-3-12(10)19-15(11)21/h2-5,7H,6H2,1H3,(H,17,18)(H,19,21)/b11-5-
InChIKeyVIRXUWUAZFKQHO-WZUFQYTHSA-N
XLogP2.63
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3Z)-5-(2-chloroacetyl)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one with MolForge

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Related Compounds

3-(1H-imidazol-5-ylmethylene)-1,3-dihydro-2H-indol-2-one
CID 5714572
3-[(Z)-(2-ethyl-1H-imidazol-5-yl)methylidene]-1H-indol-2-one
CID 5714570
(3Z)-5-(2-chloroacetyl)-3-(1H-pyrrol-2-ylmethylidene)-1H-indol-2-one
CID 16662746
3-[(Z)-(2-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
CID 5714575
(3E)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 6419833
(3Z)-5-(2-chloroacetyl)-3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 53310126
N-[(3Z)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-2-oxo-1H-indol-5-yl]prop-2-ynamide
CID 53310268
(3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
CID 53310128
(3Z)-5-(2-chloroacetyl)-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1-methylindol-2-one;hydrochloride
CID 53310129
(3Z)-5-acetyl-3-[(2-ethyl-5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one
CID 53310131
3-(1H-imidazol-5-ylmethylidene)-1H-indol-2-one
CID 2812173
(3E)-3-(1H-imidazol-5-ylmethylidene)-5-iodo-1H-indol-2-one
CID 87826148

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-(2-chloroacetyl)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-(2-chloroacetyl)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one (CID 53310127) is (3Z)-5-(2-chloroacetyl)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-(2-chloroacetyl)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-(2-chloroacetyl)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one is Cc1[nH]cnc1/C=C1\C(=O)Nc2ccc(C(=O)CCl)cc21.
What is the InChIKey of (3Z)-5-(2-chloroacetyl)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
The InChIKey is VIRXUWUAZFKQHO-WZUFQYTHSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-8-13(18-7-17-8)5-11-10-4-9(14(20)6-16)2-3-12(10)19-15(11)21/h2-5,7H,6H2,1H3,(H,17,18)(H,19,21)/b11-5-.
What are the key properties of (3Z)-5-(2-chloroacetyl)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one?
(3Z)-5-(2-chloroacetyl)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one has a molecular weight of 301.73 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(2-chloroacetyl)-3-[(5-methyl-1H-imidazol-4-yl)methylidene]-1H-indol-2-one is sourced from PubChem (CID 53310127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).