ethyl 1-[[2-(2-ethoxy-2-oxoethyl)-3-pyridinyl]carbamoyl]-2-hydroxypyrrolo[3,2-b]pyridine-3-carboxylate

C20H20N4O6 — CID 137290098

IUPACethyl 1-[[2-(2-ethoxy-2-oxoethyl)-3-pyridinyl]carbamoyl]-2-hydroxypyrrolo[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)Cc1ncccc1NC(=O)n1c(O)c(C(=O)OCC)c2ncccc21
InChIInChI=1S/C20H20N4O6/c1-3-29-15(25)11-13-12(7-5-9-21-13)23-20(28)24-14-8-6-10-22-17(14)16(18(24)26)19(27)30-4-2/h5-10,26H,3-4,11H2,1-2H3,(H,23,28)
InChIKeyMVWBJWZGIGOSPM-UHFFFAOYSA-N
MW412.40 g/mol
LogP2.50
Rot. Bonds6

About ethyl 1-[[2-(2-ethoxy-2-oxoethyl)-3-pyridinyl]carbamoyl]-2-hydroxypyrrolo[3,2-b]pyridine-3-carboxylate

ethyl 1-[[2-(2-ethoxy-2-oxoethyl)-3-pyridinyl]carbamoyl]-2-hydroxypyrrolo[3,2-b]pyridine-3-carboxylate (PubChem CID 137290098) has the molecular formula C20H20N4O6 and a molecular weight of 412.40 g/mol. Its IUPAC name is ethyl 1-[[2-(2-ethoxy-2-oxoethyl)-3-pyridinyl]carbamoyl]-2-hydroxypyrrolo[3,2-b]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(2-ethoxy-2-oxoethyl)-3-pyridinyl]carbamoyl]-2-hydroxypyrrolo[3,2-b]pyridine-3-carboxylate
PubChem CID137290098
Molecular FormulaC20H20N4O6
Molecular Weight412.40 g/mol
Exact Mass412.14
IUPAC Nameethyl 1-[[2-(2-ethoxy-2-oxoethyl)-3-pyridinyl]carbamoyl]-2-hydroxypyrrolo[3,2-b]pyridine-3-carboxylate
SMILESCCOC(=O)Cc1ncccc1NC(=O)n1c(O)c(C(=O)OCC)c2ncccc21
InChIInChI=1S/C20H20N4O6/c1-3-29-15(25)11-13-12(7-5-9-21-13)23-20(28)24-14-8-6-10-22-17(14)16(18(24)26)19(27)30-4-2/h5-10,26H,3-4,11H2,1-2H3,(H,23,28)
InChIKeyMVWBJWZGIGOSPM-UHFFFAOYSA-N
XLogP2.50
TPSA132.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(2-ethoxy-2-oxoethyl)-3-pyridinyl]carbamoyl]-2-hydroxypyrrolo[3,2-b]pyridine-3-carboxylate?
The IUPAC name of ethyl 1-[[2-(2-ethoxy-2-oxoethyl)-3-pyridinyl]carbamoyl]-2-hydroxypyrrolo[3,2-b]pyridine-3-carboxylate (CID 137290098) is ethyl 1-[[2-(2-ethoxy-2-oxoethyl)-3-pyridinyl]carbamoyl]-2-hydroxypyrrolo[3,2-b]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(2-ethoxy-2-oxoethyl)-3-pyridinyl]carbamoyl]-2-hydroxypyrrolo[3,2-b]pyridine-3-carboxylate?
The canonical SMILES for ethyl 1-[[2-(2-ethoxy-2-oxoethyl)-3-pyridinyl]carbamoyl]-2-hydroxypyrrolo[3,2-b]pyridine-3-carboxylate is CCOC(=O)Cc1ncccc1NC(=O)n1c(O)c(C(=O)OCC)c2ncccc21.
What is the InChIKey of ethyl 1-[[2-(2-ethoxy-2-oxoethyl)-3-pyridinyl]carbamoyl]-2-hydroxypyrrolo[3,2-b]pyridine-3-carboxylate?
The InChIKey is MVWBJWZGIGOSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O6/c1-3-29-15(25)11-13-12(7-5-9-21-13)23-20(28)24-14-8-6-10-22-17(14)16(18(24)26)19(27)30-4-2/h5-10,26H,3-4,11H2,1-2H3,(H,23,28).
What are the key properties of ethyl 1-[[2-(2-ethoxy-2-oxoethyl)-3-pyridinyl]carbamoyl]-2-hydroxypyrrolo[3,2-b]pyridine-3-carboxylate?
ethyl 1-[[2-(2-ethoxy-2-oxoethyl)-3-pyridinyl]carbamoyl]-2-hydroxypyrrolo[3,2-b]pyridine-3-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(2-ethoxy-2-oxoethyl)-3-pyridinyl]carbamoyl]-2-hydroxypyrrolo[3,2-b]pyridine-3-carboxylate is sourced from PubChem (CID 137290098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).