(3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one

C19H12Cl3N3O — CID 2369260

IUPAC(3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=C1/C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C19H12Cl3N3O/c1-10-15(18(22)25(24-10)13-4-2-3-11(20)7-13)9-16-14-6-5-12(21)8-17(14)23-19(16)26/h2-9H,1H3,(H,23,26)/b16-9+
InChIKeyWKIKWTLDMXUYEB-CXUHLZMHSA-N
MW404.68 g/mol
LogP5.63
Rot. Bonds2

About (3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one

(3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one (PubChem CID 2369260) has the molecular formula C19H12Cl3N3O and a molecular weight of 404.68 g/mol. Its IUPAC name is (3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one
PubChem CID2369260
Molecular FormulaC19H12Cl3N3O
Molecular Weight404.68 g/mol
Exact Mass403.00
IUPAC Name(3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one
SMILESCc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=C1/C(=O)Nc2cc(Cl)ccc21
InChIInChI=1S/C19H12Cl3N3O/c1-10-15(18(22)25(24-10)13-4-2-3-11(20)7-13)9-16-14-6-5-12(21)8-17(14)23-19(16)26/h2-9H,1H3,(H,23,26)/b16-9+
InChIKeyWKIKWTLDMXUYEB-CXUHLZMHSA-N
XLogP5.63
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 55.63
H-Bond Donors ≤ 51
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 (3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one (CID 2369260) is (3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one is Cc1nn(-c2cccc(Cl)c2)c(Cl)c1/C=C1/C(=O)Nc2cc(Cl)ccc21.
What is the InChIKey of (3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one?
The InChIKey is WKIKWTLDMXUYEB-CXUHLZMHSA-N. The full InChI is InChI=1S/C19H12Cl3N3O/c1-10-15(18(22)25(24-10)13-4-2-3-11(20)7-13)9-16-14-6-5-12(21)8-17(14)23-19(16)26/h2-9H,1H3,(H,23,26)/b16-9+.
What are the key properties of (3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one?
(3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one has a molecular weight of 404.68 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-chloro-3-[[5-chloro-1-(3-chlorophenyl)-3-methylpyrazol-4-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 2369260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).