(3E)-3-[(Z)-(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-1-methylindol-2-one

C16H11ClFN3O — CID 9213896

IUPAC(3E)-3-[(Z)-(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-1-methylindol-2-one
SMILESCN1C(=O)/C(=N/N=C\c2c(F)cccc2Cl)c2ccccc21
InChIInChI=1S/C16H11ClFN3O/c1-21-14-8-3-2-5-10(14)15(16(21)22)20-19-9-11-12(17)6-4-7-13(11)18/h2-9H,1H3/b19-9-,20-15+
InChIKeyCNUDVULDWNHFHJ-SGRLLCBQSA-N
MW315.74 g/mol
LogP3.28
Rot. Bonds2

About (3E)-3-[(Z)-(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-1-methylindol-2-one

(3E)-3-[(Z)-(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-1-methylindol-2-one (PubChem CID 9213896) has the molecular formula C16H11ClFN3O and a molecular weight of 315.74 g/mol. Its IUPAC name is (3E)-3-[(Z)-(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3E)-3-[(Z)-(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-1-methylindol-2-one
PubChem CID9213896
Molecular FormulaC16H11ClFN3O
Molecular Weight315.74 g/mol
Exact Mass315.06
IUPAC Name(3E)-3-[(Z)-(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-1-methylindol-2-one
SMILESCN1C(=O)/C(=N/N=C\c2c(F)cccc2Cl)c2ccccc21
InChIInChI=1S/C16H11ClFN3O/c1-21-14-8-3-2-5-10(14)15(16(21)22)20-19-9-11-12(17)6-4-7-13(11)18/h2-9H,1H3/b19-9-,20-15+
InChIKeyCNUDVULDWNHFHJ-SGRLLCBQSA-N
XLogP3.28
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_isatin(189)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ldn-57444
CID 16760696
[(E)-[5-chloro-1-[(2,5-dichlorophenyl)methyl]-2-oxoindol-3-ylidene]amino] acetate
CID 51537051
3-(3,4-Dichlorophenyl)imino-1-prop-2-enylindol-2-one
CID 3561805
1-Methyl-3-[(methylphenylamino)azamethylene]benzo[d]azolin-2-one
CID 5331878
2-[1-(2-Chloro-4-fluoro-benzyl)-piperidin-4-yl]-1-(2-methyl-2,3-dihydro-indol-1-yl)-ethanone
CID 44336109
3-chloro-5-fluoro-1-(2-phenylethyl)-3H-indol-2-one
CID 168286104
UCH-L1 Inhibitor
CID 24906255
Nsc322346
CID 135914959
Isatin, azine with 2-chlorobenzaldehyde
CID 135452553
3,3-Dichloro-5-fluoro-1-(2-phenylethyl)indol-2-one
CID 168289754
(e)-1-Methyl-3-(phenylimino)indolin-2-one
CID 11218587
(3Z)-4-chloro-1-(3-chlorophenyl)-3-(dimethylaminomethylidene)indol-2-one
CID 13339494

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(Z)-(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-1-methylindol-2-one?
The IUPAC name of (3E)-3-[(Z)-(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-1-methylindol-2-one (CID 9213896) is (3E)-3-[(Z)-(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-1-methylindol-2-one.
What is the SMILES notation for (3E)-3-[(Z)-(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-1-methylindol-2-one?
The canonical SMILES for (3E)-3-[(Z)-(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-1-methylindol-2-one is CN1C(=O)/C(=N/N=C\c2c(F)cccc2Cl)c2ccccc21.
What is the InChIKey of (3E)-3-[(Z)-(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-1-methylindol-2-one?
The InChIKey is CNUDVULDWNHFHJ-SGRLLCBQSA-N. The full InChI is InChI=1S/C16H11ClFN3O/c1-21-14-8-3-2-5-10(14)15(16(21)22)20-19-9-11-12(17)6-4-7-13(11)18/h2-9H,1H3/b19-9-,20-15+.
What are the key properties of (3E)-3-[(Z)-(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-1-methylindol-2-one?
(3E)-3-[(Z)-(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-1-methylindol-2-one has a molecular weight of 315.74 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(Z)-(2-chloro-6-fluorophenyl)methylidenehydrazinylidene]-1-methylindol-2-one is sourced from PubChem (CID 9213896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).