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

C21H12Cl3NO — CID 42600227

IUPAC(3Z)-3-[(2-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
SMILESO=C1/C(=C\c2ccccc2Cl)c2ccccc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C21H12Cl3NO/c22-16-8-3-1-6-13(16)12-15-14-7-2-4-11-19(14)25(21(15)26)20-17(23)9-5-10-18(20)24/h1-12H/b15-12-
InChIKeyIMDOTPAZGALFAU-QINSGFPZSA-N
MW400.69 g/mol
LogP6.87
Rot. Bonds2

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

(3Z)-3-[(2-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one (PubChem CID 42600227) has the molecular formula C21H12Cl3NO and a molecular weight of 400.69 g/mol. Its IUPAC name is (3Z)-3-[(2-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(2-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
PubChem CID42600227
Molecular FormulaC21H12Cl3NO
Molecular Weight400.69 g/mol
Exact Mass399.00
IUPAC Name(3Z)-3-[(2-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one
SMILESO=C1/C(=C\c2ccccc2Cl)c2ccccc2N1c1c(Cl)cccc1Cl
InChIInChI=1S/C21H12Cl3NO/c22-16-8-3-1-6-13(16)12-15-14-7-2-4-11-19(14)25(21(15)26)20-17(23)9-5-10-18(20)24/h1-12H/b15-12-
InChIKeyIMDOTPAZGALFAU-QINSGFPZSA-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-[(2-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one?
The IUPAC name of (3Z)-3-[(2-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one (CID 42600227) is (3Z)-3-[(2-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one.
What is the SMILES notation for (3Z)-3-[(2-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one?
The canonical SMILES for (3Z)-3-[(2-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one is O=C1/C(=C\c2ccccc2Cl)c2ccccc2N1c1c(Cl)cccc1Cl.
What is the InChIKey of (3Z)-3-[(2-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one?
The InChIKey is IMDOTPAZGALFAU-QINSGFPZSA-N. The full InChI is InChI=1S/C21H12Cl3NO/c22-16-8-3-1-6-13(16)12-15-14-7-2-4-11-19(14)25(21(15)26)20-17(23)9-5-10-18(20)24/h1-12H/b15-12-.
What are the key properties of (3Z)-3-[(2-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one?
(3Z)-3-[(2-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-[(2-chlorophenyl)methylidene]-1-(2,6-dichlorophenyl)indol-2-one is sourced from PubChem (CID 42600227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).