3-N-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine

C27H32N4OSi — CID 69370485

IUPAC3-N-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine
SMILESC[Si](C)(C)CCOCn1nc(C=Cc2ccccc2)c2ccc(Nc3cccc(N)c3)cc21
InChIInChI=1S/C27H32N4OSi/c1-33(2,3)17-16-32-20-31-27-19-24(29-23-11-7-10-22(28)18-23)13-14-25(27)26(30-31)15-12-21-8-5-4-6-9-21/h4-15,18-19,29H,16-17,20,28H2,1-3H3
InChIKeyPEUJCKNIWZSCSX-UHFFFAOYSA-N
MW456.67 g/mol
LogP6.84
Rot. Bonds9

About 3-N-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine

3-N-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine (PubChem CID 69370485) has the molecular formula C27H32N4OSi and a molecular weight of 456.67 g/mol. Its IUPAC name is 3-N-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine
PubChem CID69370485
Molecular FormulaC27H32N4OSi
Molecular Weight456.67 g/mol
Exact Mass456.23
IUPAC Name3-N-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine
SMILESC[Si](C)(C)CCOCn1nc(C=Cc2ccccc2)c2ccc(Nc3cccc(N)c3)cc21
InChIInChI=1S/C27H32N4OSi/c1-33(2,3)17-16-32-20-31-27-19-24(29-23-11-7-10-22(28)18-23)13-14-25(27)26(30-31)15-12-21-8-5-4-6-9-21/h4-15,18-19,29H,16-17,20,28H2,1-3H3
InChIKeyPEUJCKNIWZSCSX-UHFFFAOYSA-N
XLogP6.84
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.67
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine (CID 69370485) is 3-N-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine is C[Si](C)(C)CCOCn1nc(C=Cc2ccccc2)c2ccc(Nc3cccc(N)c3)cc21.
What is the InChIKey of 3-N-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine?
The InChIKey is PEUJCKNIWZSCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4OSi/c1-33(2,3)17-16-32-20-31-27-19-24(29-23-11-7-10-22(28)18-23)13-14-25(27)26(30-31)15-12-21-8-5-4-6-9-21/h4-15,18-19,29H,16-17,20,28H2,1-3H3.
What are the key properties of 3-N-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine?
3-N-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine has a molecular weight of 456.67 g/mol, XLogP of 6.84, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]benzene-1,3-diamine is sourced from PubChem (CID 69370485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).