2-[2-[4-iodo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]-3H-isoindol-1-one

C23H27IN4O2Si — CID 175809964

IUPAC2-[2-[4-iodo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]-3H-isoindol-1-one
SMILESCc1c(I)nc(-c2cc(N3Cc4ccccc4C3=O)ccn2)n1COCC[Si](C)(C)C
InChIInChI=1S/C23H27IN4O2Si/c1-16-21(24)26-22(28(16)15-30-11-12-31(2,3)4)20-13-18(9-10-25-20)27-14-17-7-5-6-8-19(17)23(27)29/h5-10,13H,11-12,14-15H2,1-4H3
InChIKeyYXYBNHKYKLUNJM-UHFFFAOYSA-N
MW546.49 g/mol
LogP5.33
Rot. Bonds7

About 2-[2-[4-iodo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]-3H-isoindol-1-one

2-[2-[4-iodo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]-3H-isoindol-1-one (PubChem CID 175809964) has the molecular formula C23H27IN4O2Si and a molecular weight of 546.49 g/mol. Its IUPAC name is 2-[2-[4-iodo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[4-iodo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]-3H-isoindol-1-one
PubChem CID175809964
Molecular FormulaC23H27IN4O2Si
Molecular Weight546.49 g/mol
Exact Mass546.09
IUPAC Name2-[2-[4-iodo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]-3H-isoindol-1-one
SMILESCc1c(I)nc(-c2cc(N3Cc4ccccc4C3=O)ccn2)n1COCC[Si](C)(C)C
InChIInChI=1S/C23H27IN4O2Si/c1-16-21(24)26-22(28(16)15-30-11-12-31(2,3)4)20-13-18(9-10-25-20)27-14-17-7-5-6-8-19(17)23(27)29/h5-10,13H,11-12,14-15H2,1-4H3
InChIKeyYXYBNHKYKLUNJM-UHFFFAOYSA-N
XLogP5.33
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[4-iodo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]-3H-isoindol-1-one?
The IUPAC name of 2-[2-[4-iodo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]-3H-isoindol-1-one (CID 175809964) is 2-[2-[4-iodo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[4-iodo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[4-iodo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]-3H-isoindol-1-one is Cc1c(I)nc(-c2cc(N3Cc4ccccc4C3=O)ccn2)n1COCC[Si](C)(C)C.
What is the InChIKey of 2-[2-[4-iodo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]-3H-isoindol-1-one?
The InChIKey is YXYBNHKYKLUNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27IN4O2Si/c1-16-21(24)26-22(28(16)15-30-11-12-31(2,3)4)20-13-18(9-10-25-20)27-14-17-7-5-6-8-19(17)23(27)29/h5-10,13H,11-12,14-15H2,1-4H3.
What are the key properties of 2-[2-[4-iodo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]-3H-isoindol-1-one?
2-[2-[4-iodo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]-3H-isoindol-1-one has a molecular weight of 546.49 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-iodo-5-methyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-4-pyridinyl]-3H-isoindol-1-one is sourced from PubChem (CID 175809964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).