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

C27H22N4O3 — CID 134131142

IUPAC(3Z)-5-acetyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCC(=O)c1ccc2c(c1)/C(=C/c1cccc(OCc3cn(Cc4ccccc4)nn3)c1)C(=O)N2
InChIInChI=1S/C27H22N4O3/c1-18(32)21-10-11-26-24(14-21)25(27(33)28-26)13-20-8-5-9-23(12-20)34-17-22-16-31(30-29-22)15-19-6-3-2-4-7-19/h2-14,16H,15,17H2,1H3,(H,28,33)/b25-13-
InChIKeyUQJAABUYODSRAV-MXAYSNPKSA-N
MW450.50 g/mol
LogP4.60
Rot. Bonds7

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

(3Z)-5-acetyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 134131142) has the molecular formula C27H22N4O3 and a molecular weight of 450.50 g/mol. Its IUPAC name is (3Z)-5-acetyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-acetyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID134131142
Molecular FormulaC27H22N4O3
Molecular Weight450.50 g/mol
Exact Mass450.17
IUPAC Name(3Z)-5-acetyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESCC(=O)c1ccc2c(c1)/C(=C/c1cccc(OCc3cn(Cc4ccccc4)nn3)c1)C(=O)N2
InChIInChI=1S/C27H22N4O3/c1-18(32)21-10-11-26-24(14-21)25(27(33)28-26)13-20-8-5-9-23(12-20)34-17-22-16-31(30-29-22)15-19-6-3-2-4-7-19/h2-14,16H,15,17H2,1H3,(H,28,33)/b25-13-
InChIKeyUQJAABUYODSRAV-MXAYSNPKSA-N
XLogP4.60
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.60
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 (3Z)-5-acetyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-acetyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one (CID 134131142) is (3Z)-5-acetyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-acetyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-acetyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one is CC(=O)c1ccc2c(c1)/C(=C/c1cccc(OCc3cn(Cc4ccccc4)nn3)c1)C(=O)N2.
What is the InChIKey of (3Z)-5-acetyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is UQJAABUYODSRAV-MXAYSNPKSA-N. The full InChI is InChI=1S/C27H22N4O3/c1-18(32)21-10-11-26-24(14-21)25(27(33)28-26)13-20-8-5-9-23(12-20)34-17-22-16-31(30-29-22)15-19-6-3-2-4-7-19/h2-14,16H,15,17H2,1H3,(H,28,33)/b25-13-.
What are the key properties of (3Z)-5-acetyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
(3Z)-5-acetyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 450.50 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-acetyl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 134131142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).