3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine

C22H27N3O3Si — CID 69371667

IUPAC3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine
SMILESC[Si](C)(C)CCOCn1nc(C=Cc2ccc3c(c2)OCO3)c2ccc(N)cc21
InChIInChI=1S/C22H27N3O3Si/c1-29(2,3)11-10-26-14-25-20-13-17(23)6-7-18(20)19(24-25)8-4-16-5-9-21-22(12-16)28-15-27-21/h4-9,12-13H,10-11,14-15,23H2,1-3H3
InChIKeyKJWXLSOUTXPEFK-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.83
Rot. Bonds7

About 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine

3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine (PubChem CID 69371667) has the molecular formula C22H27N3O3Si and a molecular weight of 409.56 g/mol. Its IUPAC name is 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine.

Molecular Properties

Compound Name3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine
PubChem CID69371667
Molecular FormulaC22H27N3O3Si
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine
SMILESC[Si](C)(C)CCOCn1nc(C=Cc2ccc3c(c2)OCO3)c2ccc(N)cc21
InChIInChI=1S/C22H27N3O3Si/c1-29(2,3)11-10-26-14-25-20-13-17(23)6-7-18(20)19(24-25)8-4-16-5-9-21-22(12-16)28-15-27-21/h4-9,12-13H,10-11,14-15,23H2,1-3H3
InChIKeyKJWXLSOUTXPEFK-UHFFFAOYSA-N
XLogP4.83
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]boronic acid;2-[[3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitroindazol-1-yl]methoxy]ethyl-trimethylsilane;2-[(3-iodo-6-nitroindazol-1-yl)methoxy]ethyl-trimethylsilane
CID 157495807
trimethyl-[2-[[6-(1-phenylethenyl)-3-(2-phenylethenyl)indazol-1-yl]methoxy]ethyl]silane
CID 69371688
3-[2-[3-(4-methylpiperazine-1-carbonyl)phenyl]ethenyl]-1-(2-trimethylsilylethoxymethyl)indazole-6-carbaldehyde
CID 91326919
2-methyl-5-[1-(2-trimethylsilylethoxymethyl)-3-[(E)-2-[1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]ethenyl]indazol-6-yl]oxyaniline
CID 87800832
1-(2-trimethylsilylethoxymethyl)indazole-3-carbaldehyde
CID 22486277
1-(2-trimethylsilylethoxymethyl)pyrazolo[5,4-c]pyridine-3-carbaldehyde
CID 169159905
3-[[3-(2-pyrazin-2-ylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-6-yl]methylidene]-1H-indol-2-one
CID 68756555
4-[2-(1,3-benzodioxol-5-yl)ethenyl]-2-fluoroaniline
CID 153491155
methyl-methylidene-[2-[[6-phenyl-3-[(E)-2-phenylethenyl]indazol-1-yl]methoxy]ethyl]-λ4-sulfane
CID 142037681
tert-butyl-dimethyl-[1-[3-(2-phenylethenyl)-1-(2-trimethylsilylethoxymethyl)indazol-5-yl]piperidin-4-yl]oxysilane
CID 69472068
3-(cyclopropylmethoxy)-1-(2-trimethylsilylethoxymethyl)indazole-5-carbaldehyde
CID 58407607
1-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3H-isoindol-5-amine;3-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-6-nitro-1H-isoindole
CID 160654131

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine?
The IUPAC name of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine (CID 69371667) is 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine.
What is the SMILES notation for 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine?
The canonical SMILES for 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine is C[Si](C)(C)CCOCn1nc(C=Cc2ccc3c(c2)OCO3)c2ccc(N)cc21.
What is the InChIKey of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine?
The InChIKey is KJWXLSOUTXPEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3Si/c1-29(2,3)11-10-26-14-25-20-13-17(23)6-7-18(20)19(24-25)8-4-16-5-9-21-22(12-16)28-15-27-21/h4-9,12-13H,10-11,14-15,23H2,1-3H3.
What are the key properties of 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine?
3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine has a molecular weight of 409.56 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-(2-trimethylsilylethoxymethyl)indazol-6-amine is sourced from PubChem (CID 69371667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).