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

C22H15Cl2NO2 — CID 90643715

IUPAC(3E)-5-chloro-3-[[2-(4-chlorophenyl)-4-methoxyphenyl]methylidene]-1H-indol-2-one
SMILESCOc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H15Cl2NO2/c1-27-17-8-4-14(18(12-17)13-2-5-15(23)6-3-13)10-20-19-11-16(24)7-9-21(19)25-22(20)26/h2-12H,1H3,(H,25,26)/b20-10+
InChIKeyRWHLXFXLEGZYFD-KEBDBYFISA-N
MW396.27 g/mol
LogP6.16
Rot. Bonds3

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

(3E)-5-chloro-3-[[2-(4-chlorophenyl)-4-methoxyphenyl]methylidene]-1H-indol-2-one (PubChem CID 90643715) has the molecular formula C22H15Cl2NO2 and a molecular weight of 396.27 g/mol. Its IUPAC name is (3E)-5-chloro-3-[[2-(4-chlorophenyl)-4-methoxyphenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-chloro-3-[[2-(4-chlorophenyl)-4-methoxyphenyl]methylidene]-1H-indol-2-one
PubChem CID90643715
Molecular FormulaC22H15Cl2NO2
Molecular Weight396.27 g/mol
Exact Mass395.05
IUPAC Name(3E)-5-chloro-3-[[2-(4-chlorophenyl)-4-methoxyphenyl]methylidene]-1H-indol-2-one
SMILESCOc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(-c2ccc(Cl)cc2)c1
InChIInChI=1S/C22H15Cl2NO2/c1-27-17-8-4-14(18(12-17)13-2-5-15(23)6-3-13)10-20-19-11-16(24)7-9-21(19)25-22(20)26/h2-12H,1H3,(H,25,26)/b20-10+
InChIKeyRWHLXFXLEGZYFD-KEBDBYFISA-N
XLogP6.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.27
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-chloro-3-[[2-(4-chlorophenyl)-4-methoxyphenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-chloro-3-[[2-(4-chlorophenyl)-4-methoxyphenyl]methylidene]-1H-indol-2-one (CID 90643715) is (3E)-5-chloro-3-[[2-(4-chlorophenyl)-4-methoxyphenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-chloro-3-[[2-(4-chlorophenyl)-4-methoxyphenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-chloro-3-[[2-(4-chlorophenyl)-4-methoxyphenyl]methylidene]-1H-indol-2-one is COc1ccc(/C=C2/C(=O)Nc3ccc(Cl)cc32)c(-c2ccc(Cl)cc2)c1.
What is the InChIKey of (3E)-5-chloro-3-[[2-(4-chlorophenyl)-4-methoxyphenyl]methylidene]-1H-indol-2-one?
The InChIKey is RWHLXFXLEGZYFD-KEBDBYFISA-N. The full InChI is InChI=1S/C22H15Cl2NO2/c1-27-17-8-4-14(18(12-17)13-2-5-15(23)6-3-13)10-20-19-11-16(24)7-9-21(19)25-22(20)26/h2-12H,1H3,(H,25,26)/b20-10+.
What are the key properties of (3E)-5-chloro-3-[[2-(4-chlorophenyl)-4-methoxyphenyl]methylidene]-1H-indol-2-one?
(3E)-5-chloro-3-[[2-(4-chlorophenyl)-4-methoxyphenyl]methylidene]-1H-indol-2-one has a molecular weight of 396.27 g/mol, XLogP of 6.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-chloro-3-[[2-(4-chlorophenyl)-4-methoxyphenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 90643715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).