(3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one

C21H12Cl3NO — CID 42600725

IUPAC(3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
SMILESO=C1/C(=C\c2ccc(Cl)cc2)c2ccccc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C21H12Cl3NO/c22-14-10-8-13(9-11-14)12-16-15-4-1-2-7-19(15)25(21(16)26)20-17(23)5-3-6-18(20)24/h1-12H/b16-12-
InChIKeyGSXPGKGYWGEYKO-VBKFSLOCSA-N
MW400.69 g/mol
LogP6.87
Rot. Bonds2

About (3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one

(3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one (PubChem CID 42600725) has the molecular formula C21H12Cl3NO and a molecular weight of 400.69 g/mol. Its IUPAC name is (3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
PubChem CID42600725
Molecular FormulaC21H12Cl3NO
Molecular Weight400.69 g/mol
Exact Mass399.00
IUPAC Name(3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
SMILESO=C1/C(=C\c2ccc(Cl)cc2)c2ccccc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C21H12Cl3NO/c22-14-10-8-13(9-11-14)12-16-15-4-1-2-7-19(15)25(21(16)26)20-17(23)5-3-6-18(20)24/h1-12H/b16-12-
InChIKeyGSXPGKGYWGEYKO-VBKFSLOCSA-N
XLogP6.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one?
The IUPAC name of (3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one (CID 42600725) is (3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one.
What is the SMILES notation for (3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one?
The canonical SMILES for (3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one is O=C1/C(=C\c2ccc(Cl)cc2)c2ccccc2N1c1c(Cl)cccc1Cl.
What is the InChIKey of (3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one?
The InChIKey is GSXPGKGYWGEYKO-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H12Cl3NO/c22-14-10-8-13(9-11-14)12-16-15-4-1-2-7-19(15)25(21(16)26)20-17(23)5-3-6-18(20)24/h1-12H/b16-12-.
What are the key properties of (3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one?
(3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one has a molecular weight of 400.69 g/mol, XLogP of 6.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(4-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one is sourced from PubChem (CID 42600725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).