(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one

C26H20N2O4 — CID 46887441

IUPAC(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one
SMILESCOc1ccc2c(c1)/C(=C\c1cccc(/C=C3/C(=O)Nc4ccc(OC)cc43)c1)C(=O)N2
InChIInChI=1S/C26H20N2O4/c1-31-17-6-8-23-19(13-17)21(25(29)27-23)11-15-4-3-5-16(10-15)12-22-20-14-18(32-2)7-9-24(20)28-26(22)30/h3-14H,1-2H3,(H,27,29)(H,28,30)/b21-11+,22-12+
InChIKeyQMCRFYAAISMYQS-XHQRYOPUSA-N
MW424.46 g/mol
LogP4.69
Rot. Bonds4

About (3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one

(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one (PubChem CID 46887441) has the molecular formula C26H20N2O4 and a molecular weight of 424.46 g/mol. Its IUPAC name is (3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one
PubChem CID46887441
Molecular FormulaC26H20N2O4
Molecular Weight424.46 g/mol
Exact Mass424.14
IUPAC Name(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one
SMILESCOc1ccc2c(c1)/C(=C\c1cccc(/C=C3/C(=O)Nc4ccc(OC)cc43)c1)C(=O)N2
InChIInChI=1S/C26H20N2O4/c1-31-17-6-8-23-19(13-17)21(25(29)27-23)11-15-4-3-5-16(10-15)12-22-20-14-18(32-2)7-9-24(20)28-26(22)30/h3-14H,1-2H3,(H,27,29)(H,28,30)/b21-11+,22-12+
InChIKeyQMCRFYAAISMYQS-XHQRYOPUSA-N
XLogP4.69
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.46
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 118714393
3-[(3-bromophenyl)methylidene]-6-methoxy-1H-indol-2-one
CID 71237885
(3E)-5-methoxy-3-[[4-methoxy-3,5-di(propan-2-yl)phenyl]methylidene]-1H-indol-2-one
CID 22500303
(3E)-3-[(4-methoxyphenyl)methylidene]-1H-indol-2-one
CID 727515
(3E)-3-[(5-fluoro-2-methoxyphenyl)methylidene]-5-methoxy-1H-indol-2-one
CID 112979164
(3E)-3-[(5-dimethylphosphoryl-1H-pyrrol-2-yl)methylidene]-5-methoxy-1H-indol-2-one
CID 23398037
(3Z)-3-[(2-ethyl-1H-imidazol-5-yl)methylidene]-5-methoxy-1H-indol-2-one
CID 71155184
(3E)-3-[(3-ethoxyphenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979053
(3E)-3-[(3-bromophenyl)methylidene]-5-methyl-1H-indol-2-one
CID 112979057
5-bromo-3-[(3-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 4569324
5-fluoro-3-[(3-hydroxyphenyl)methylidene]-1H-indol-2-one
CID 171130402
(5E)-1-(4-methoxyphenyl)-5-[(3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6523030

Frequently Asked Questions

What is the IUPAC name of (3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one (CID 46887441) is (3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one is COc1ccc2c(c1)/C(=C\c1cccc(/C=C3/C(=O)Nc4ccc(OC)cc43)c1)C(=O)N2.
What is the InChIKey of (3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is QMCRFYAAISMYQS-XHQRYOPUSA-N. The full InChI is InChI=1S/C26H20N2O4/c1-31-17-6-8-23-19(13-17)21(25(29)27-23)11-15-4-3-5-16(10-15)12-22-20-14-18(32-2)7-9-24(20)28-26(22)30/h3-14H,1-2H3,(H,27,29)(H,28,30)/b21-11+,22-12+.
What are the key properties of (3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one?
(3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 424.46 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-methoxy-3-[[3-[(E)-(5-methoxy-2-oxo-1H-indol-3-ylidene)methyl]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 46887441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).