5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate

C40H48Cl2N6O6Si2 — CID 159006031

IUPAC5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2Cl)c1.C[Si](C)(C)CCOCn1ccc2c(Cl)c(-c3cncc(C(=O)O)c3)cnc21
InChIInChI=1S/C21H26ClN3O3Si.C19H22ClN3O3Si/c1-5-28-21(26)16-10-15(11-23-12-16)18-13-24-20-17(19(18)22)6-7-25(20)14-27-8-9-29(2,3)4;1-27(2,3)7-6-26-12-23-5-4-15-17(20)16(11-22-18(15)23)13-8-14(19(24)25)10-21-9-13/h6-7,10-13H,5,8-9,14H2,1-4H3;4-5,8-11H,6-7,12H2,1-3H3,(H,24,25)
InChIKeyJRXXHEAKWWIIHZ-UHFFFAOYSA-N
MW835.94 g/mol
LogP10.00
Rot. Bonds15

About 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate

5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate (PubChem CID 159006031) has the molecular formula C40H48Cl2N6O6Si2 and a molecular weight of 835.94 g/mol. Its IUPAC name is 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Name5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate
PubChem CID159006031
Molecular FormulaC40H48Cl2N6O6Si2
Molecular Weight835.94 g/mol
Exact Mass834.26
IUPAC Name5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cncc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2Cl)c1.C[Si](C)(C)CCOCn1ccc2c(Cl)c(-c3cncc(C(=O)O)c3)cnc21
InChIInChI=1S/C21H26ClN3O3Si.C19H22ClN3O3Si/c1-5-28-21(26)16-10-15(11-23-12-16)18-13-24-20-17(19(18)22)6-7-25(20)14-27-8-9-29(2,3)4;1-27(2,3)7-6-26-12-23-5-4-15-17(20)16(11-22-18(15)23)13-8-14(19(24)25)10-21-9-13/h6-7,10-13H,5,8-9,14H2,1-4H3;4-5,8-11H,6-7,12H2,1-3H3,(H,24,25)
InChIKeyJRXXHEAKWWIIHZ-UHFFFAOYSA-N
XLogP10.00
TPSA143.48 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500835.94
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate?
The IUPAC name of 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate (CID 159006031) is 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate.
What is the SMILES notation for 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate?
The canonical SMILES for 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate is CCOC(=O)c1cncc(-c2cnc3c(ccn3COCC[Si](C)(C)C)c2Cl)c1.C[Si](C)(C)CCOCn1ccc2c(Cl)c(-c3cncc(C(=O)O)c3)cnc21.
What is the InChIKey of 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate?
The InChIKey is JRXXHEAKWWIIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O3Si.C19H22ClN3O3Si/c1-5-28-21(26)16-10-15(11-23-12-16)18-13-24-20-17(19(18)22)6-7-25(20)14-27-8-9-29(2,3)4;1-27(2,3)7-6-26-12-23-5-4-15-17(20)16(11-22-18(15)23)13-8-14(19(24)25)10-21-9-13/h6-7,10-13H,5,8-9,14H2,1-4H3;4-5,8-11H,6-7,12H2,1-3H3,(H,24,25).
What are the key properties of 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate?
5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate has a molecular weight of 835.94 g/mol, XLogP of 10.00, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid;ethyl 5-[4-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylate is sourced from PubChem (CID 159006031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).