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

C33H40N4O5Si2 — CID 162180230

IUPAC3-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
SMILESC#C[Si](C)(C)C.C#Cc1c(C(=O)O)[nH]c2ncccc12.C1CCOC1.COC(=O)c1[nH]c2ncccc2c1C#C[Si](C)(C)C
InChIInChI=1S/C14H16N2O2Si.C10H6N2O2.C5H10Si.C4H8O/c1-18-14(17)12-10(7-9-19(2,3)4)11-6-5-8-15-13(11)16-12;1-2-6-7-4-3-5-11-9(7)12-8(6)10(13)14;1-5-6(2,3)4;1-2-4-5-3-1/h5-6,8H,1-4H3,(H,15,16);1,3-5H,(H,11,12)(H,13,14);1H,2-4H3;1-4H2
InChIKeyZOXNUEISTJHQCL-UHFFFAOYSA-N
MW628.88 g/mol
LogP6.11
Rot. Bonds2

About 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

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 (PubChem CID 162180230) has the molecular formula C33H40N4O5Si2 and a molecular weight of 628.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID162180230
Molecular FormulaC33H40N4O5Si2
Molecular Weight628.88 g/mol
Exact Mass628.25
IUPAC Name3-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
SMILESC#C[Si](C)(C)C.C#Cc1c(C(=O)O)[nH]c2ncccc12.C1CCOC1.COC(=O)c1[nH]c2ncccc2c1C#C[Si](C)(C)C
InChIInChI=1S/C14H16N2O2Si.C10H6N2O2.C5H10Si.C4H8O/c1-18-14(17)12-10(7-9-19(2,3)4)11-6-5-8-15-13(11)16-12;1-2-6-7-4-3-5-11-9(7)12-8(6)10(13)14;1-5-6(2,3)4;1-2-4-5-3-1/h5-6,8H,1-4H3,(H,15,16);1,3-5H,(H,11,12)(H,13,14);1H,2-4H3;1-4H2
InChIKeyZOXNUEISTJHQCL-UHFFFAOYSA-N
XLogP6.11
TPSA130.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.88
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C[Si](C)(C)C.C#Cc1c(C(=O)O)[nH]c2ncccc12.C1CCOC1.COC(=O)c1[nH]c2ncccc2c1C#C[Si](C)(C)C.
What is the InChIKey of 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?
The InChIKey is ZOXNUEISTJHQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2Si.C10H6N2O2.C5H10Si.C4H8O/c1-18-14(17)12-10(7-9-19(2,3)4)11-6-5-8-15-13(11)16-12;1-2-6-7-4-3-5-11-9(7)12-8(6)10(13)14;1-5-6(2,3)4;1-2-4-5-3-1/h5-6,8H,1-4H3,(H,15,16);1,3-5H,(H,11,12)(H,13,14);1H,2-4H3;1-4H2.
What are the key properties of 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?
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 has a molecular weight of 628.88 g/mol, XLogP of 6.11, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162180230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).