(3E)-5-benzoyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one

C32H24N4O3 — CID 134130691

IUPAC(3E)-5-benzoyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)c3ccccc3)cc2/C1=C\c1cccc(OCc2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C32H24N4O3/c37-31(24-11-5-2-6-12-24)25-14-15-30-28(18-25)29(32(38)33-30)17-23-10-7-13-27(16-23)39-21-26-20-36(35-34-26)19-22-8-3-1-4-9-22/h1-18,20H,19,21H2,(H,33,38)/b29-17+
InChIKeyPVNYQNCPESXPBT-STBIYBPSSA-N
MW512.57 g/mol
LogP5.63
Rot. Bonds8

About (3E)-5-benzoyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one

(3E)-5-benzoyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 134130691) has the molecular formula C32H24N4O3 and a molecular weight of 512.57 g/mol. Its IUPAC name is (3E)-5-benzoyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-5-benzoyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID134130691
Molecular FormulaC32H24N4O3
Molecular Weight512.57 g/mol
Exact Mass512.18
IUPAC Name(3E)-5-benzoyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(C(=O)c3ccccc3)cc2/C1=C\c1cccc(OCc2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C32H24N4O3/c37-31(24-11-5-2-6-12-24)25-14-15-30-28(18-25)29(32(38)33-30)17-23-10-7-13-27(16-23)39-21-26-20-36(35-34-26)19-22-8-3-1-4-9-22/h1-18,20H,19,21H2,(H,33,38)/b29-17+
InChIKeyPVNYQNCPESXPBT-STBIYBPSSA-N
XLogP5.63
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.57
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-5-benzoyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-5-benzoyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one (CID 134130691) is (3E)-5-benzoyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-5-benzoyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-5-benzoyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one is O=C1Nc2ccc(C(=O)c3ccccc3)cc2/C1=C\c1cccc(OCc2cn(Cc3ccccc3)nn2)c1.
What is the InChIKey of (3E)-5-benzoyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is PVNYQNCPESXPBT-STBIYBPSSA-N. The full InChI is InChI=1S/C32H24N4O3/c37-31(24-11-5-2-6-12-24)25-14-15-30-28(18-25)29(32(38)33-30)17-23-10-7-13-27(16-23)39-21-26-20-36(35-34-26)19-22-8-3-1-4-9-22/h1-18,20H,19,21H2,(H,33,38)/b29-17+.
What are the key properties of (3E)-5-benzoyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
(3E)-5-benzoyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 512.57 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-benzoyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 134130691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).