(3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one

C25H20N4O2 — CID 134131368

IUPAC(3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1cccc(OCc2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C25H20N4O2/c30-25-23(22-11-4-5-12-24(22)26-25)14-19-9-6-10-21(13-19)31-17-20-16-29(28-27-20)15-18-7-2-1-3-8-18/h1-14,16H,15,17H2,(H,26,30)/b23-14+
InChIKeyPIUGHXBCCYWASF-OEAKJJBVSA-N
MW408.46 g/mol
LogP4.40
Rot. Bonds6

About (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one

(3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 134131368) has the molecular formula C25H20N4O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID134131368
Molecular FormulaC25H20N4O2
Molecular Weight408.46 g/mol
Exact Mass408.16
IUPAC Name(3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccccc2/C1=C\c1cccc(OCc2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C25H20N4O2/c30-25-23(22-11-4-5-12-24(22)26-25)14-19-9-6-10-21(13-19)31-17-20-16-29(28-27-20)15-18-7-2-1-3-8-18/h1-14,16H,15,17H2,(H,26,30)/b23-14+
InChIKeyPIUGHXBCCYWASF-OEAKJJBVSA-N
XLogP4.40
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3E)-3-[[3-[(1-benzyltriazol-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-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one (CID 134131368) is (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one is O=C1Nc2ccccc2/C1=C\c1cccc(OCc2cn(Cc3ccccc3)nn2)c1.
What is the InChIKey of (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is PIUGHXBCCYWASF-OEAKJJBVSA-N. The full InChI is InChI=1S/C25H20N4O2/c30-25-23(22-11-4-5-12-24(22)26-25)14-19-9-6-10-21(13-19)31-17-20-16-29(28-27-20)15-18-7-2-1-3-8-18/h1-14,16H,15,17H2,(H,26,30)/b23-14+.
What are the key properties of (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
(3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 408.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 134131368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).