3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-[isocyano(trimethylsilyloxy)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;trimethylsilylformonitrile;trimethylsilyl trifluoromethanesulfonate

C43H51F3N10O10SSi3 — CID 158603740

IUPAC3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-[isocyano(trimethylsilyloxy)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;trimethylsilylformonitrile;trimethylsilyl trifluoromethanesulfonate
SMILESCOC(=O)c1[nH]c2ncccc2c1CC#N.C[Si](C)(C)C#N.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.N#CCc1c(C(=O)O)[nH]c2ncccc12.[C-]#[N+]C(O[Si](C)(C)C)c1c(C(=O)OC)[nH]c2ncccc12
InChIInChI=1S/C14H17N3O3Si.C11H9N3O2.C10H7N3O2.C4H9F3O3SSi.C4H9NSi/c1-15-13(20-21(3,4)5)10-9-7-6-8-16-12(9)17-11(10)14(18)19-2;1-16-11(15)9-7(4-5-12)8-3-2-6-13-10(8)14-9;11-4-3-6-7-2-1-5-12-9(7)13-8(6)10(14)15;1-12(2,3)10-11(8,9)4(5,6)7;1-6(2,3)4-5/h6-8,13H,2-5H3,(H,16,17);2-3,6H,4H2,1H3,(H,13,14);1-2,5H,3H2,(H,12,13)(H,14,15);1-3H3;1-3H3
InChIKeyHVYMUUKFLDWPDF-UHFFFAOYSA-N
MW1041.26 g/mol
LogP8.94
Rot. Bonds10

About 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-[isocyano(trimethylsilyloxy)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;trimethylsilylformonitrile;trimethylsilyl trifluoromethanesulfonate

3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-[isocyano(trimethylsilyloxy)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;trimethylsilylformonitrile;trimethylsilyl trifluoromethanesulfonate (PubChem CID 158603740) has the molecular formula C43H51F3N10O10SSi3 and a molecular weight of 1041.26 g/mol. Its IUPAC name is 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-[isocyano(trimethylsilyloxy)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;trimethylsilylformonitrile;trimethylsilyl trifluoromethanesulfonate.

Molecular Properties

Compound Name3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-[isocyano(trimethylsilyloxy)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;trimethylsilylformonitrile;trimethylsilyl trifluoromethanesulfonate
PubChem CID158603740
Molecular FormulaC43H51F3N10O10SSi3
Molecular Weight1041.26 g/mol
Exact Mass1040.28
IUPAC Name3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-[isocyano(trimethylsilyloxy)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;trimethylsilylformonitrile;trimethylsilyl trifluoromethanesulfonate
SMILESCOC(=O)c1[nH]c2ncccc2c1CC#N.C[Si](C)(C)C#N.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.N#CCc1c(C(=O)O)[nH]c2ncccc12.[C-]#[N+]C(O[Si](C)(C)C)c1c(C(=O)OC)[nH]c2ncccc12
InChIInChI=1S/C14H17N3O3Si.C11H9N3O2.C10H7N3O2.C4H9F3O3SSi.C4H9NSi/c1-15-13(20-21(3,4)5)10-9-7-6-8-16-12(9)17-11(10)14(18)19-2;1-16-11(15)9-7(4-5-12)8-3-2-6-13-10(8)14-9;11-4-3-6-7-2-1-5-12-9(7)13-8(6)10(14)15;1-12(2,3)10-11(8,9)4(5,6)7;1-6(2,3)4-5/h6-8,13H,2-5H3,(H,16,17);2-3,6H,4H2,1H3,(H,13,14);1-2,5H,3H2,(H,12,13)(H,14,15);1-3H3;1-3H3
InChIKeyHVYMUUKFLDWPDF-UHFFFAOYSA-N
XLogP8.94
TPSA304.27 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001041.26
LogP ≤ 58.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-[isocyano(trimethylsilyloxy)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;trimethylsilylformonitrile;trimethylsilyl trifluoromethanesulfonate with MolForge

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Related Compounds

3-ethenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-ethenyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-(trifluoromethylsulfonyloxy)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;oxolane;tributyl(ethenyl)stannane
CID 159193773
lithium;3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(difluoromethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-formyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;hydroxide
CID 161144257
3-ethynyl-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;ethynyl(trimethyl)silane;methyl 3-(2-trimethylsilylethynyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;oxolane
CID 162180230

Frequently Asked Questions

What is the IUPAC name of 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-[isocyano(trimethylsilyloxy)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;trimethylsilylformonitrile;trimethylsilyl trifluoromethanesulfonate?
The IUPAC name of 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-[isocyano(trimethylsilyloxy)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;trimethylsilylformonitrile;trimethylsilyl trifluoromethanesulfonate (CID 158603740) is 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-[isocyano(trimethylsilyloxy)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;trimethylsilylformonitrile;trimethylsilyl trifluoromethanesulfonate.
What is the SMILES notation for 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-[isocyano(trimethylsilyloxy)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;trimethylsilylformonitrile;trimethylsilyl trifluoromethanesulfonate?
The canonical SMILES for 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-[isocyano(trimethylsilyloxy)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;trimethylsilylformonitrile;trimethylsilyl trifluoromethanesulfonate is COC(=O)c1[nH]c2ncccc2c1CC#N.C[Si](C)(C)C#N.C[Si](C)(C)OS(=O)(=O)C(F)(F)F.N#CCc1c(C(=O)O)[nH]c2ncccc12.[C-]#[N+]C(O[Si](C)(C)C)c1c(C(=O)OC)[nH]c2ncccc12.
What is the InChIKey of 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-[isocyano(trimethylsilyloxy)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;trimethylsilylformonitrile;trimethylsilyl trifluoromethanesulfonate?
The InChIKey is HVYMUUKFLDWPDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3Si.C11H9N3O2.C10H7N3O2.C4H9F3O3SSi.C4H9NSi/c1-15-13(20-21(3,4)5)10-9-7-6-8-16-12(9)17-11(10)14(18)19-2;1-16-11(15)9-7(4-5-12)8-3-2-6-13-10(8)14-9;11-4-3-6-7-2-1-5-12-9(7)13-8(6)10(14)15;1-12(2,3)10-11(8,9)4(5,6)7;1-6(2,3)4-5/h6-8,13H,2-5H3,(H,16,17);2-3,6H,4H2,1H3,(H,13,14);1-2,5H,3H2,(H,12,13)(H,14,15);1-3H3;1-3H3.
What are the key properties of 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-[isocyano(trimethylsilyloxy)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;trimethylsilylformonitrile;trimethylsilyl trifluoromethanesulfonate?
3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-[isocyano(trimethylsilyloxy)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;trimethylsilylformonitrile;trimethylsilyl trifluoromethanesulfonate has a molecular weight of 1041.26 g/mol, XLogP of 8.94, 10 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid;methyl 3-(cyanomethyl)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;methyl 3-[isocyano(trimethylsilyloxy)methyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate;trimethylsilylformonitrile;trimethylsilyl trifluoromethanesulfonate is sourced from PubChem (CID 158603740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).