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

C35H40N4O3Si — CID 68754821

IUPAC(3E)-3-[[3-[2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
SMILESC[Si](C)(C)CCOCn1nc(C=Cc2ccc(CN3CCOCC3)cc2)c2ccc(/C=C3/C(=O)Nc4ccccc43)cc21
InChIInChI=1S/C35H40N4O3Si/c1-43(2,3)21-20-42-25-39-34-23-28(22-31-29-6-4-5-7-32(29)36-35(31)40)12-14-30(34)33(37-39)15-13-26-8-10-27(11-9-26)24-38-16-18-41-19-17-38/h4-15,22-23H,16-21,24-25H2,1-3H3,(H,36,40)/b15-13?,31-22+
InChIKeyGQWJWTQTTFGECA-SNKFINEOSA-N
MW592.82 g/mol
LogP6.84
Rot. Bonds10

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

(3E)-3-[[3-[2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one (PubChem CID 68754821) has the molecular formula C35H40N4O3Si and a molecular weight of 592.82 g/mol. Its IUPAC name is (3E)-3-[[3-[2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one.

Molecular Properties

Compound Name(3E)-3-[[3-[2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
PubChem CID68754821
Molecular FormulaC35H40N4O3Si
Molecular Weight592.82 g/mol
Exact Mass592.29
IUPAC Name(3E)-3-[[3-[2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
SMILESC[Si](C)(C)CCOCn1nc(C=Cc2ccc(CN3CCOCC3)cc2)c2ccc(/C=C3/C(=O)Nc4ccccc43)cc21
InChIInChI=1S/C35H40N4O3Si/c1-43(2,3)21-20-42-25-39-34-23-28(22-31-29-6-4-5-7-32(29)36-35(31)40)12-14-30(34)33(37-39)15-13-26-8-10-27(11-9-26)24-38-16-18-41-19-17-38/h4-15,22-23H,16-21,24-25H2,1-3H3,(H,36,40)/b15-13?,31-22+
InChIKeyGQWJWTQTTFGECA-SNKFINEOSA-N
XLogP6.84
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?
The IUPAC name of (3E)-3-[[3-[2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one (CID 68754821) is (3E)-3-[[3-[2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one.
What is the SMILES notation for (3E)-3-[[3-[2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?
The canonical SMILES for (3E)-3-[[3-[2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one is C[Si](C)(C)CCOCn1nc(C=Cc2ccc(CN3CCOCC3)cc2)c2ccc(/C=C3/C(=O)Nc4ccccc43)cc21.
What is the InChIKey of (3E)-3-[[3-[2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?
The InChIKey is GQWJWTQTTFGECA-SNKFINEOSA-N. The full InChI is InChI=1S/C35H40N4O3Si/c1-43(2,3)21-20-42-25-39-34-23-28(22-31-29-6-4-5-7-32(29)36-35(31)40)12-14-30(34)33(37-39)15-13-26-8-10-27(11-9-26)24-38-16-18-41-19-17-38/h4-15,22-23H,16-21,24-25H2,1-3H3,(H,36,40)/b15-13?,31-22+.
What are the key properties of (3E)-3-[[3-[2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one?
(3E)-3-[[3-[2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one has a molecular weight of 592.82 g/mol, XLogP of 6.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[3-[2-[4-(morpholin-4-ylmethyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one is sourced from PubChem (CID 68754821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).