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

C49H63F3N6O10SSn — CID 159193773

IUPAC3-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
SMILESC1CCOC1.C=C[Sn](CCCC)(CCCC)CCCC.C=Cc1c(C(=O)O)[nH]c2ncccc12.C=Cc1c(C(=O)OC)[nH]c2ncccc12.COC(=O)c1[nH]c2ncccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10N2O2.C10H7F3N2O5S.C10H8N2O2.C4H8O.3C4H9.C2H3.Sn/c1-3-7-8-5-4-6-12-10(8)13-9(7)11(14)15-2;1-19-9(16)6-7(20-21(17,18)10(11,12)13)5-3-2-4-14-8(5)15-6;1-2-6-7-4-3-5-11-9(7)12-8(6)10(13)14;1-2-4-5-3-1;3*1-3-4-2;1-2;/h3-6H,1H2,2H3,(H,12,13);2-4H,1H3,(H,14,15);2-5H,1H2,(H,11,12)(H,13,14);1-4H2;3*1,3-4H2,2H3;1H,2H2;
InChIKeyKOKIKNPTVIDWNF-UHFFFAOYSA-N
MW1103.85 g/mol
LogP11.83
Rot. Bonds17

About 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

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 (PubChem CID 159193773) has the molecular formula C49H63F3N6O10SSn and a molecular weight of 1103.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID159193773
Molecular FormulaC49H63F3N6O10SSn
Molecular Weight1103.85 g/mol
Exact Mass1104.33
IUPAC Name3-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
SMILESC1CCOC1.C=C[Sn](CCCC)(CCCC)CCCC.C=Cc1c(C(=O)O)[nH]c2ncccc12.C=Cc1c(C(=O)OC)[nH]c2ncccc12.COC(=O)c1[nH]c2ncccc2c1OS(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H10N2O2.C10H7F3N2O5S.C10H8N2O2.C4H8O.3C4H9.C2H3.Sn/c1-3-7-8-5-4-6-12-10(8)13-9(7)11(14)15-2;1-19-9(16)6-7(20-21(17,18)10(11,12)13)5-3-2-4-14-8(5)15-6;1-2-6-7-4-3-5-11-9(7)12-8(6)10(13)14;1-2-4-5-3-1;3*1-3-4-2;1-2;/h3-6H,1H2,2H3,(H,12,13);2-4H,1H3,(H,14,15);2-5H,1H2,(H,11,12)(H,13,14);1-4H2;3*1,3-4H2,2H3;1H,2H2;
InChIKeyKOKIKNPTVIDWNF-UHFFFAOYSA-N
XLogP11.83
TPSA228.54 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001103.85
LogP ≤ 511.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCOC1.C=C[Sn](CCCC)(CCCC)CCCC.C=Cc1c(C(=O)O)[nH]c2ncccc12.C=Cc1c(C(=O)OC)[nH]c2ncccc12.COC(=O)c1[nH]c2ncccc2c1OS(=O)(=O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is KOKIKNPTVIDWNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2.C10H7F3N2O5S.C10H8N2O2.C4H8O.3C4H9.C2H3.Sn/c1-3-7-8-5-4-6-12-10(8)13-9(7)11(14)15-2;1-19-9(16)6-7(20-21(17,18)10(11,12)13)5-3-2-4-14-8(5)15-6;1-2-6-7-4-3-5-11-9(7)12-8(6)10(13)14;1-2-4-5-3-1;3*1-3-4-2;1-2;/h3-6H,1H2,2H3,(H,12,13);2-4H,1H3,(H,14,15);2-5H,1H2,(H,11,12)(H,13,14);1-4H2;3*1,3-4H2,2H3;1H,2H2;.
What are the key properties of 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?
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 has a molecular weight of 1103.85 g/mol, XLogP of 11.83, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159193773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).