(3E)-3-[[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one

C33H38N4O2Si — CID 68757758

IUPAC(3E)-3-[[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
SMILESCN(C)Cc1ccc(/C=C/c2nn(COCC[Si](C)(C)C)c3cc(/C=C4/C(=O)Nc5ccccc54)ccc23)cc1
InChIInChI=1S/C33H38N4O2Si/c1-36(2)22-25-12-10-24(11-13-25)15-17-31-28-16-14-26(20-29-27-8-6-7-9-30(27)34-33(29)38)21-32(28)37(35-31)23-39-18-19-40(3,4)5/h6-17,20-21H,18-19,22-23H2,1-5H3,(H,34,38)/b17-15+,29-20+
InChIKeyXZPCVMSHKFJHGL-OIEMAVMSSA-N
MW550.78 g/mol
LogP7.07
Rot. Bonds10

About (3E)-3-[[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one

(3E)-3-[[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one (PubChem CID 68757758) has the molecular formula C33H38N4O2Si and a molecular weight of 550.78 g/mol. Its IUPAC name is (3E)-3-[[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
PubChem CID68757758
Molecular FormulaC33H38N4O2Si
Molecular Weight550.78 g/mol
Exact Mass550.28
IUPAC Name(3E)-3-[[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
SMILESCN(C)Cc1ccc(/C=C/c2nn(COCC[Si](C)(C)C)c3cc(/C=C4/C(=O)Nc5ccccc54)ccc23)cc1
InChIInChI=1S/C33H38N4O2Si/c1-36(2)22-25-12-10-24(11-13-25)15-17-31-28-16-14-26(20-29-27-8-6-7-9-30(27)34-33(29)38)21-32(28)37(35-31)23-39-18-19-40(3,4)5/h6-17,20-21H,18-19,22-23H2,1-5H3,(H,34,38)/b17-15+,29-20+
InChIKeyXZPCVMSHKFJHGL-OIEMAVMSSA-N
XLogP7.07
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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)-3-[[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one (CID 68757758) is (3E)-3-[[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one is CN(C)Cc1ccc(/C=C/c2nn(COCC[Si](C)(C)C)c3cc(/C=C4/C(=O)Nc5ccccc54)ccc23)cc1.
What is the InChIKey of (3E)-3-[[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?
The InChIKey is XZPCVMSHKFJHGL-OIEMAVMSSA-N. The full InChI is InChI=1S/C33H38N4O2Si/c1-36(2)22-25-12-10-24(11-13-25)15-17-31-28-16-14-26(20-29-27-8-6-7-9-30(27)34-33(29)38)21-32(28)37(35-31)23-39-18-19-40(3,4)5/h6-17,20-21H,18-19,22-23H2,1-5H3,(H,34,38)/b17-15+,29-20+.
What are the key properties of (3E)-3-[[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?
(3E)-3-[[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one has a molecular weight of 550.78 g/mol, XLogP of 7.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[3-[(E)-2-[4-[(dimethylamino)methyl]phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 68757758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).