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

C18H17N3O4 — CID 68552635

IUPAC2-ethoxycarbonyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
SMILESCCOC(=O)C(C(=O)O)C(c1cccnc1)c1c[nH]c2ncccc12
InChIInChI=1S/C18H17N3O4/c1-2-25-18(24)15(17(22)23)14(11-5-3-7-19-9-11)13-10-21-16-12(13)6-4-8-20-16/h3-10,14-15H,2H2,1H3,(H,20,21)(H,22,23)
InChIKeyNUPHBBCTEVMPDU-UHFFFAOYSA-N
MW339.35 g/mol
LogP2.35
Rot. Bonds6

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

2-ethoxycarbonyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid (PubChem CID 68552635) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-ethoxycarbonyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
PubChem CID68552635
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name2-ethoxycarbonyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid
SMILESCCOC(=O)C(C(=O)O)C(c1cccnc1)c1c[nH]c2ncccc12
InChIInChI=1S/C18H17N3O4/c1-2-25-18(24)15(17(22)23)14(11-5-3-7-19-9-11)13-10-21-16-12(13)6-4-8-20-16/h3-10,14-15H,2H2,1H3,(H,20,21)(H,22,23)
InChIKeyNUPHBBCTEVMPDU-UHFFFAOYSA-N
XLogP2.35
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?
The IUPAC name of 2-ethoxycarbonyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid (CID 68552635) is 2-ethoxycarbonyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid is CCOC(=O)C(C(=O)O)C(c1cccnc1)c1c[nH]c2ncccc12.
What is the InChIKey of 2-ethoxycarbonyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?
The InChIKey is NUPHBBCTEVMPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-2-25-18(24)15(17(22)23)14(11-5-3-7-19-9-11)13-10-21-16-12(13)6-4-8-20-16/h3-10,14-15H,2H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 2-ethoxycarbonyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid?
2-ethoxycarbonyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid has a molecular weight of 339.35 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-3-pyridin-3-yl-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)propanoic acid is sourced from PubChem (CID 68552635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).