(3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one

C21H15Cl2N3O2 — CID 68845555

IUPAC(3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one
SMILESCC(=O)N1C(=O)/C(=C(/Cl)c2cncn2Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C21H15Cl2N3O2/c1-13(27)26-17-9-15(22)7-8-16(17)19(21(26)28)20(23)18-10-24-12-25(18)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3/b20-19+
InChIKeyAPPCULAYQLCCJG-FMQUCBEESA-N
MW412.28 g/mol
LogP4.59
Rot. Bonds3

About (3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one

(3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one (PubChem CID 68845555) has the molecular formula C21H15Cl2N3O2 and a molecular weight of 412.28 g/mol. Its IUPAC name is (3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one.

Molecular Properties

Compound Name(3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one
PubChem CID68845555
Molecular FormulaC21H15Cl2N3O2
Molecular Weight412.28 g/mol
Exact Mass411.05
IUPAC Name(3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one
SMILESCC(=O)N1C(=O)/C(=C(/Cl)c2cncn2Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C21H15Cl2N3O2/c1-13(27)26-17-9-15(22)7-8-16(17)19(21(26)28)20(23)18-10-24-12-25(18)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3/b20-19+
InChIKeyAPPCULAYQLCCJG-FMQUCBEESA-N
XLogP4.59
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.28
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one?
The IUPAC name of (3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one (CID 68845555) is (3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one.
What is the SMILES notation for (3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one?
The canonical SMILES for (3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one is CC(=O)N1C(=O)/C(=C(/Cl)c2cncn2Cc2ccccc2)c2ccc(Cl)cc21.
What is the InChIKey of (3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one?
The InChIKey is APPCULAYQLCCJG-FMQUCBEESA-N. The full InChI is InChI=1S/C21H15Cl2N3O2/c1-13(27)26-17-9-15(22)7-8-16(17)19(21(26)28)20(23)18-10-24-12-25(18)11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3/b20-19+.
What are the key properties of (3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one?
(3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one has a molecular weight of 412.28 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-acetyl-3-[(3-benzylimidazol-4-yl)-chloromethylidene]-6-chloroindol-2-one is sourced from PubChem (CID 68845555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).