(3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one

C17H14BrN3O3 — CID 135577165

IUPAC(3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
SMILESCOc1cc(/C=N/N=C2\C(=O)N(C)c3ccccc32)cc(Br)c1O
InChIInChI=1S/C17H14BrN3O3/c1-21-13-6-4-3-5-11(13)15(17(21)23)20-19-9-10-7-12(18)16(22)14(8-10)24-2/h3-9,22H,1-2H3/b19-9+,20-15-
InChIKeyKJQMODBFYKYRNL-XZWCPNHQSA-N
MW388.22 g/mol
LogP2.96
Rot. Bonds3

About (3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one

(3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one (PubChem CID 135577165) has the molecular formula C17H14BrN3O3 and a molecular weight of 388.22 g/mol. Its IUPAC name is (3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one.

Molecular Properties

Compound Name(3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
PubChem CID135577165
Molecular FormulaC17H14BrN3O3
Molecular Weight388.22 g/mol
Exact Mass387.02
IUPAC Name(3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
SMILESCOc1cc(/C=N/N=C2\C(=O)N(C)c3ccccc32)cc(Br)c1O
InChIInChI=1S/C17H14BrN3O3/c1-21-13-6-4-3-5-11(13)15(17(21)23)20-19-9-10-7-12(18)16(22)14(8-10)24-2/h3-9,22H,1-2H3/b19-9+,20-15-
InChIKeyKJQMODBFYKYRNL-XZWCPNHQSA-N
XLogP2.96
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'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

(3Z)-3-[(Z)-(3-hydroxy-4-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
CID 9214073
2-[2-methoxy-4-[(Z)-[(Z)-(1-methyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]phenoxy]acetamide
CID 9213842
(3Z)-3-[(Z)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
CID 9213834
(3E)-1-methyl-3-[(Z)-(4-methylphenyl)methylidenehydrazinylidene]indol-2-one
CID 9214035
(3Z)-3-[(Z)-(4-ethoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
CID 9214007
(3E)-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one
CID 135577138
(3Z)-1-benzyl-3-[(E)-(4-hydroxy-3-methoxyphenyl)methylidenehydrazinylidene]indol-2-one
CID 135733167
(3E)-3-[(E)-1,3-benzodioxol-5-ylmethylidenehydrazinylidene]-1-methylindol-2-one
CID 17368285
(3Z)-3-[(Z)-[4-(difluoromethoxy)-3-ethoxyphenyl]methylidenehydrazinylidene]-1-methylindol-2-one
CID 9213858
(2R)-2-[2-ethoxy-4-[(Z)-[(Z)-(1-methyl-2-oxoindol-3-ylidene)hydrazinylidene]methyl]phenoxy]-N,N-dimethylpropanamide
CID 9213816
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 2643124
2-bromo-4-[(E)-[5-(2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]iminomethyl]-6-methoxyphenol
CID 135503909

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one?
The IUPAC name of (3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one (CID 135577165) is (3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one.
What is the SMILES notation for (3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one?
The canonical SMILES for (3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one is COc1cc(/C=N/N=C2\C(=O)N(C)c3ccccc32)cc(Br)c1O.
What is the InChIKey of (3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one?
The InChIKey is KJQMODBFYKYRNL-XZWCPNHQSA-N. The full InChI is InChI=1S/C17H14BrN3O3/c1-21-13-6-4-3-5-11(13)15(17(21)23)20-19-9-10-7-12(18)16(22)14(8-10)24-2/h3-9,22H,1-2H3/b19-9+,20-15-.
What are the key properties of (3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one?
(3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one has a molecular weight of 388.22 g/mol, XLogP of 2.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylidenehydrazinylidene]-1-methylindol-2-one is sourced from PubChem (CID 135577165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).