2-[6-chloro-7-fluoro-3-iodo-1-(2-trimethylsilylethoxymethyl)indol-4-yl]oxyacetonitrile

C16H19ClFIN2O2Si — CID 170550487

IUPAC2-[6-chloro-7-fluoro-3-iodo-1-(2-trimethylsilylethoxymethyl)indol-4-yl]oxyacetonitrile
SMILESC[Si](C)(C)CCOCn1cc(I)c2c(OCC#N)cc(Cl)c(F)c21
InChIInChI=1S/C16H19ClFIN2O2Si/c1-24(2,3)7-6-22-10-21-9-12(19)14-13(23-5-4-20)8-11(17)15(18)16(14)21/h8-9H,5-7,10H2,1-3H3
InChIKeyLZPPYOYNCIWQJU-UHFFFAOYSA-N
MW480.78 g/mol
LogP5.25
Rot. Bonds7

About 2-[6-chloro-7-fluoro-3-iodo-1-(2-trimethylsilylethoxymethyl)indol-4-yl]oxyacetonitrile

2-[6-chloro-7-fluoro-3-iodo-1-(2-trimethylsilylethoxymethyl)indol-4-yl]oxyacetonitrile (PubChem CID 170550487) has the molecular formula C16H19ClFIN2O2Si and a molecular weight of 480.78 g/mol. Its IUPAC name is 2-[6-chloro-7-fluoro-3-iodo-1-(2-trimethylsilylethoxymethyl)indol-4-yl]oxyacetonitrile.

Molecular Properties

Compound Name2-[6-chloro-7-fluoro-3-iodo-1-(2-trimethylsilylethoxymethyl)indol-4-yl]oxyacetonitrile
PubChem CID170550487
Molecular FormulaC16H19ClFIN2O2Si
Molecular Weight480.78 g/mol
Exact Mass479.99
IUPAC Name2-[6-chloro-7-fluoro-3-iodo-1-(2-trimethylsilylethoxymethyl)indol-4-yl]oxyacetonitrile
SMILESC[Si](C)(C)CCOCn1cc(I)c2c(OCC#N)cc(Cl)c(F)c21
InChIInChI=1S/C16H19ClFIN2O2Si/c1-24(2,3)7-6-22-10-21-9-12(19)14-13(23-5-4-20)8-11(17)15(18)16(14)21/h8-9H,5-7,10H2,1-3H3
InChIKeyLZPPYOYNCIWQJU-UHFFFAOYSA-N
XLogP5.25
TPSA47.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-7-fluoro-3-iodo-1-(2-trimethylsilylethoxymethyl)indol-4-yl]oxyacetonitrile?
The IUPAC name of 2-[6-chloro-7-fluoro-3-iodo-1-(2-trimethylsilylethoxymethyl)indol-4-yl]oxyacetonitrile (CID 170550487) is 2-[6-chloro-7-fluoro-3-iodo-1-(2-trimethylsilylethoxymethyl)indol-4-yl]oxyacetonitrile.
What is the SMILES notation for 2-[6-chloro-7-fluoro-3-iodo-1-(2-trimethylsilylethoxymethyl)indol-4-yl]oxyacetonitrile?
The canonical SMILES for 2-[6-chloro-7-fluoro-3-iodo-1-(2-trimethylsilylethoxymethyl)indol-4-yl]oxyacetonitrile is C[Si](C)(C)CCOCn1cc(I)c2c(OCC#N)cc(Cl)c(F)c21.
What is the InChIKey of 2-[6-chloro-7-fluoro-3-iodo-1-(2-trimethylsilylethoxymethyl)indol-4-yl]oxyacetonitrile?
The InChIKey is LZPPYOYNCIWQJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFIN2O2Si/c1-24(2,3)7-6-22-10-21-9-12(19)14-13(23-5-4-20)8-11(17)15(18)16(14)21/h8-9H,5-7,10H2,1-3H3.
What are the key properties of 2-[6-chloro-7-fluoro-3-iodo-1-(2-trimethylsilylethoxymethyl)indol-4-yl]oxyacetonitrile?
2-[6-chloro-7-fluoro-3-iodo-1-(2-trimethylsilylethoxymethyl)indol-4-yl]oxyacetonitrile has a molecular weight of 480.78 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-7-fluoro-3-iodo-1-(2-trimethylsilylethoxymethyl)indol-4-yl]oxyacetonitrile is sourced from PubChem (CID 170550487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).