(3E)-3-[[3-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1H-indol-2-one

C27H24N4O4 — CID 134130055

IUPAC(3E)-3-[[3-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(Cn2cc(COc3cccc(/C=C4/C(=O)Nc5ccccc54)c3)nn2)cc(OC)c1
InChIInChI=1S/C27H24N4O4/c1-33-22-11-19(12-23(14-22)34-2)15-31-16-20(29-30-31)17-35-21-7-5-6-18(10-21)13-25-24-8-3-4-9-26(24)28-27(25)32/h3-14,16H,15,17H2,1-2H3,(H,28,32)/b25-13+
InChIKeyRILGARRVJXAZEZ-DHRITJCHSA-N
MW468.51 g/mol
LogP4.42
Rot. Bonds8

About (3E)-3-[[3-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1H-indol-2-one

(3E)-3-[[3-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 134130055) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is (3E)-3-[[3-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[3-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID134130055
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name(3E)-3-[[3-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCOc1cc(Cn2cc(COc3cccc(/C=C4/C(=O)Nc5ccccc54)c3)nn2)cc(OC)c1
InChIInChI=1S/C27H24N4O4/c1-33-22-11-19(12-23(14-22)34-2)15-31-16-20(29-30-31)17-35-21-7-5-6-18(10-21)13-25-24-8-3-4-9-26(24)28-27(25)32/h3-14,16H,15,17H2,1-2H3,(H,28,32)/b25-13+
InChIKeyRILGARRVJXAZEZ-DHRITJCHSA-N
XLogP4.42
TPSA87.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3E)-3-[[3-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1H-indol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[3-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[[3-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1H-indol-2-one (CID 134130055) is (3E)-3-[[3-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[3-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[3-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1H-indol-2-one is COc1cc(Cn2cc(COc3cccc(/C=C4/C(=O)Nc5ccccc54)c3)nn2)cc(OC)c1.
What is the InChIKey of (3E)-3-[[3-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is RILGARRVJXAZEZ-DHRITJCHSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-33-22-11-19(12-23(14-22)34-2)15-31-16-20(29-30-31)17-35-21-7-5-6-18(10-21)13-25-24-8-3-4-9-26(24)28-27(25)32/h3-14,16H,15,17H2,1-2H3,(H,28,32)/b25-13+.
What are the key properties of (3E)-3-[[3-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1H-indol-2-one?
(3E)-3-[[3-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 468.51 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[3-[[1-[(3,5-dimethoxyphenyl)methyl]triazol-4-yl]methoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 134130055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).