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

C38H30N4O2 — CID 134130677

IUPAC(3Z)-5-benzhydryl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(C(c3ccccc3)c3ccccc3)cc2/C1=C/c1cccc(OCc2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C38H30N4O2/c43-38-35(22-28-13-10-18-33(21-28)44-26-32-25-42(41-40-32)24-27-11-4-1-5-12-27)34-23-31(19-20-36(34)39-38)37(29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-23,25,37H,24,26H2,(H,39,43)/b35-22-
InChIKeyOKMHNPZXSRWNEK-QHDYCIAZSA-N
MW574.68 g/mol
LogP7.58
Rot. Bonds9

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

(3Z)-5-benzhydryl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one (PubChem CID 134130677) has the molecular formula C38H30N4O2 and a molecular weight of 574.68 g/mol. Its IUPAC name is (3Z)-5-benzhydryl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3Z)-5-benzhydryl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one
PubChem CID134130677
Molecular FormulaC38H30N4O2
Molecular Weight574.68 g/mol
Exact Mass574.24
IUPAC Name(3Z)-5-benzhydryl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one
SMILESO=C1Nc2ccc(C(c3ccccc3)c3ccccc3)cc2/C1=C/c1cccc(OCc2cn(Cc3ccccc3)nn2)c1
InChIInChI=1S/C38H30N4O2/c43-38-35(22-28-13-10-18-33(21-28)44-26-32-25-42(41-40-32)24-27-11-4-1-5-12-27)34-23-31(19-20-36(34)39-38)37(29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-23,25,37H,24,26H2,(H,39,43)/b35-22-
InChIKeyOKMHNPZXSRWNEK-QHDYCIAZSA-N
XLogP7.58
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.68
LogP ≤ 57.58
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'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-5-benzhydryl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The IUPAC name of (3Z)-5-benzhydryl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one (CID 134130677) is (3Z)-5-benzhydryl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3Z)-5-benzhydryl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3Z)-5-benzhydryl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one is O=C1Nc2ccc(C(c3ccccc3)c3ccccc3)cc2/C1=C/c1cccc(OCc2cn(Cc3ccccc3)nn2)c1.
What is the InChIKey of (3Z)-5-benzhydryl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
The InChIKey is OKMHNPZXSRWNEK-QHDYCIAZSA-N. The full InChI is InChI=1S/C38H30N4O2/c43-38-35(22-28-13-10-18-33(21-28)44-26-32-25-42(41-40-32)24-27-11-4-1-5-12-27)34-23-31(19-20-36(34)39-38)37(29-14-6-2-7-15-29)30-16-8-3-9-17-30/h1-23,25,37H,24,26H2,(H,39,43)/b35-22-.
What are the key properties of (3Z)-5-benzhydryl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one?
(3Z)-5-benzhydryl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one has a molecular weight of 574.68 g/mol, XLogP of 7.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-benzhydryl-3-[[3-[(1-benzyltriazol-4-yl)methoxy]phenyl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 134130677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).