2-hydroxy-2-[5-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide

C22H29IN4O3Si — CID 59824890

IUPAC2-hydroxy-2-[5-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C(O)c1cncc(-c2cnc3c(c2)c(I)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C22H29IN4O3Si/c1-26(2)22(29)20(28)17-8-15(10-24-11-17)16-9-18-19(23)13-27(21(18)25-12-16)14-30-6-7-31(3,4)5/h8-13,20,28H,6-7,14H2,1-5H3
InChIKeyHRQWCZJZQRNZPS-UHFFFAOYSA-N
MW552.49 g/mol
LogP4.14
Rot. Bonds8

About 2-hydroxy-2-[5-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide

2-hydroxy-2-[5-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide (PubChem CID 59824890) has the molecular formula C22H29IN4O3Si and a molecular weight of 552.49 g/mol. Its IUPAC name is 2-hydroxy-2-[5-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-hydroxy-2-[5-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide
PubChem CID59824890
Molecular FormulaC22H29IN4O3Si
Molecular Weight552.49 g/mol
Exact Mass552.11
IUPAC Name2-hydroxy-2-[5-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C(O)c1cncc(-c2cnc3c(c2)c(I)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C22H29IN4O3Si/c1-26(2)22(29)20(28)17-8-15(10-24-11-17)16-9-18-19(23)13-27(21(18)25-12-16)14-30-6-7-31(3,4)5/h8-13,20,28H,6-7,14H2,1-5H3
InChIKeyHRQWCZJZQRNZPS-UHFFFAOYSA-N
XLogP4.14
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.49
LogP ≤ 54.14
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': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[5-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide?
The IUPAC name of 2-hydroxy-2-[5-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide (CID 59824890) is 2-hydroxy-2-[5-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-hydroxy-2-[5-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide?
The canonical SMILES for 2-hydroxy-2-[5-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide is CN(C)C(=O)C(O)c1cncc(-c2cnc3c(c2)c(I)cn3COCC[Si](C)(C)C)c1.
What is the InChIKey of 2-hydroxy-2-[5-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide?
The InChIKey is HRQWCZJZQRNZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29IN4O3Si/c1-26(2)22(29)20(28)17-8-15(10-24-11-17)16-9-18-19(23)13-27(21(18)25-12-16)14-30-6-7-31(3,4)5/h8-13,20,28H,6-7,14H2,1-5H3.
What are the key properties of 2-hydroxy-2-[5-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide?
2-hydroxy-2-[5-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide has a molecular weight of 552.49 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[5-[3-iodo-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide is sourced from PubChem (CID 59824890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).