2-[[4-[3-(4,5-diiodo-1H-imidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane

C29H35FI2N4O3Si — CID 174059482

IUPAC2-[[4-[3-(4,5-diiodo-1H-imidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane
SMILESCCc1cc(OCOCC[Si](C)(C)C)ccc1-c1ccc2c(-c3nc(I)c(I)[nH]3)nn(C3CCCCO3)c2c1F
InChIInChI=1S/C29H35FI2N4O3Si/c1-5-18-16-19(39-17-37-14-15-40(2,3)4)9-10-20(18)21-11-12-22-25(29-33-27(31)28(32)34-29)35-36(26(22)24(21)30)23-8-6-7-13-38-23/h9-12,16,23H,5-8,13-15,17H2,1-4H3,(H,33,34)
InChIKeyKUJNAQORJIUANM-UHFFFAOYSA-N
MW788.52 g/mol
LogP8.39
Rot. Bonds10

About 2-[[4-[3-(4,5-diiodo-1H-imidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane

2-[[4-[3-(4,5-diiodo-1H-imidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane (PubChem CID 174059482) has the molecular formula C29H35FI2N4O3Si and a molecular weight of 788.52 g/mol. Its IUPAC name is 2-[[4-[3-(4,5-diiodo-1H-imidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[4-[3-(4,5-diiodo-1H-imidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane
PubChem CID174059482
Molecular FormulaC29H35FI2N4O3Si
Molecular Weight788.52 g/mol
Exact Mass788.06
IUPAC Name2-[[4-[3-(4,5-diiodo-1H-imidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane
SMILESCCc1cc(OCOCC[Si](C)(C)C)ccc1-c1ccc2c(-c3nc(I)c(I)[nH]3)nn(C3CCCCO3)c2c1F
InChIInChI=1S/C29H35FI2N4O3Si/c1-5-18-16-19(39-17-37-14-15-40(2,3)4)9-10-20(18)21-11-12-22-25(29-33-27(31)28(32)34-29)35-36(26(22)24(21)30)23-8-6-7-13-38-23/h9-12,16,23H,5-8,13-15,17H2,1-4H3,(H,33,34)
InChIKeyKUJNAQORJIUANM-UHFFFAOYSA-N
XLogP8.39
TPSA74.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.52
LogP ≤ 58.39
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(4,5-diiodo-1H-imidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[4-[3-(4,5-diiodo-1H-imidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane (CID 174059482) is 2-[[4-[3-(4,5-diiodo-1H-imidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[4-[3-(4,5-diiodo-1H-imidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[4-[3-(4,5-diiodo-1H-imidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane is CCc1cc(OCOCC[Si](C)(C)C)ccc1-c1ccc2c(-c3nc(I)c(I)[nH]3)nn(C3CCCCO3)c2c1F.
What is the InChIKey of 2-[[4-[3-(4,5-diiodo-1H-imidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane?
The InChIKey is KUJNAQORJIUANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FI2N4O3Si/c1-5-18-16-19(39-17-37-14-15-40(2,3)4)9-10-20(18)21-11-12-22-25(29-33-27(31)28(32)34-29)35-36(26(22)24(21)30)23-8-6-7-13-38-23/h9-12,16,23H,5-8,13-15,17H2,1-4H3,(H,33,34).
What are the key properties of 2-[[4-[3-(4,5-diiodo-1H-imidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane?
2-[[4-[3-(4,5-diiodo-1H-imidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane has a molecular weight of 788.52 g/mol, XLogP of 8.39, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(4,5-diiodo-1H-imidazol-2-yl)-7-fluoro-1-(oxan-2-yl)indazol-6-yl]-3-ethylphenoxy]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 174059482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).