3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one

C28H29N5O2Si — CID 68756555

About 3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one

3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one (PubChem CID 68756555) has the molecular formula C28H29N5O2Si and a molecular weight of 495.66 g/mol. Its IUPAC name is 3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one.

Molecular Properties

• Compound Name: 3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
• PubChem CID: 68756555
• Molecular Formula: C28H29N5O2Si
• Molecular Weight: 495.66 g/mol
• Exact Mass: 495.21
• IUPAC Name: 3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
• SMILES: C[Si](C)(C)CCOCn1nc(C=Cc2cnccn2)c2ccc(C=C3C(=O)Nc4ccccc43)cc21
• InChI: InChI=1S/C28H29N5O2Si/c1-36(2,3)15-14-35-19-33-27-17-20(16-24-22-6-4-5-7-25(22)31-28(24)34)8-10-23(27)26(32-33)11-9-21-18-29-12-13-30-21/h4-13,16-18H,14-15,19H2,1-3H3,(H,31,34)
• InChIKey: VTIVLPZFTFHUNR-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.66
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?

The IUPAC name of 3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one (CID 68756555) is 3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one.

What is the SMILES notation for 3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?

The canonical SMILES for 3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one is C[Si](C)(C)CCOCn1nc(C=Cc2cnccn2)c2ccc(C=C3C(=O)Nc4ccccc43)cc21.

What is the InChIKey of 3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?

The InChIKey is VTIVLPZFTFHUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O2Si/c1-36(2,3)15-14-35-19-33-27-17-20(16-24-22-6-4-5-7-25(22)31-28(24)34)8-10-23(27)26(32-33)11-9-21-18-29-12-13-30-21/h4-13,16-18H,14-15,19H2,1-3H3,(H,31,34).

What are the key properties of 3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?

3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one has a molecular weight of 495.66 g/mol, XLogP of 5.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 68756555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).