2-ethoxycarbonyl-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid

C19H19N3O5 — CID 68557742

IUPAC2-ethoxycarbonyl-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid
SMILESCCOC(=O)C(C(=O)O)C(c1cccnc1)c1c[nH]c2nccc(OC)c12
InChIInChI=1S/C19H19N3O5/c1-3-27-19(25)16(18(23)24)14(11-5-4-7-20-9-11)12-10-22-17-15(12)13(26-2)6-8-21-17/h4-10,14,16H,3H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyUTOUXJGLVHSSCC-UHFFFAOYSA-N
MW369.38 g/mol
LogP2.36
Rot. Bonds7

About 2-ethoxycarbonyl-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid

2-ethoxycarbonyl-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid (PubChem CID 68557742) has the molecular formula C19H19N3O5 and a molecular weight of 369.38 g/mol. Its IUPAC name is 2-ethoxycarbonyl-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid
PubChem CID68557742
Molecular FormulaC19H19N3O5
Molecular Weight369.38 g/mol
Exact Mass369.13
IUPAC Name2-ethoxycarbonyl-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid
SMILESCCOC(=O)C(C(=O)O)C(c1cccnc1)c1c[nH]c2nccc(OC)c12
InChIInChI=1S/C19H19N3O5/c1-3-27-19(25)16(18(23)24)14(11-5-4-7-20-9-11)12-10-22-17-15(12)13(26-2)6-8-21-17/h4-10,14,16H,3H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyUTOUXJGLVHSSCC-UHFFFAOYSA-N
XLogP2.36
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.38
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trans-4-[4-[4-(5-Fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-1(2H)-pyridinyl]cyclohexaneacetic acid
CID 90411536
4-butoxy-2-(4-fluorophenyl)-6-methoxy-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 44341384
5-(3-methoxyphenyl)-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 60156098
2-[4-[1-[5-(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)-2-pyridinyl]piperidin-4-yl]oxycyclohexyl]acetic acid
CID 71110425
6-methoxy-3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 77106234
US9796708, Example 1351
CID 90412403
US9796708, Example 1353
CID 90413177
4-[4-(5-fluoro-2-methoxyphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]cyclohex-3-ene-1-carboxylic acid
CID 90413704
US9796708, Example 1355
CID 90419551
4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 44529739
3-[4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 44529767
4-[5-(6-methoxy-3-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-2-methylbenzoic acid;2,2,2-trifluoroacetic acid
CID 44529934

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid?
The IUPAC name of 2-ethoxycarbonyl-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid (CID 68557742) is 2-ethoxycarbonyl-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid is CCOC(=O)C(C(=O)O)C(c1cccnc1)c1c[nH]c2nccc(OC)c12.
What is the InChIKey of 2-ethoxycarbonyl-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid?
The InChIKey is UTOUXJGLVHSSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O5/c1-3-27-19(25)16(18(23)24)14(11-5-4-7-20-9-11)12-10-22-17-15(12)13(26-2)6-8-21-17/h4-10,14,16H,3H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 2-ethoxycarbonyl-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid?
2-ethoxycarbonyl-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid has a molecular weight of 369.38 g/mol, XLogP of 2.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-3-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-3-yl)-3-pyridin-3-ylpropanoic acid is sourced from PubChem (CID 68557742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).