3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)furan-2-yl]propanoic acid

C14H10N2O4 — CID 167219249

IUPAC3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)furan-2-yl]propanoic acid
SMILESO=C(O)CC(=O)c1cc(-c2c[nH]c3ncccc23)co1
InChIInChI=1S/C14H10N2O4/c17-11(5-13(18)19)12-4-8(7-20-12)10-6-16-14-9(10)2-1-3-15-14/h1-4,6-7H,5H2,(H,15,16)(H,18,19)
InChIKeySCOAUKZPOSLPSD-UHFFFAOYSA-N
MW270.24 g/mol
LogP2.48
Rot. Bonds4

About 3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)furan-2-yl]propanoic acid

3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)furan-2-yl]propanoic acid (PubChem CID 167219249) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is 3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)furan-2-yl]propanoic acid.

Molecular Properties

Compound Name3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)furan-2-yl]propanoic acid
PubChem CID167219249
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Name3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)furan-2-yl]propanoic acid
SMILESO=C(O)CC(=O)c1cc(-c2c[nH]c3ncccc23)co1
InChIInChI=1S/C14H10N2O4/c17-11(5-13(18)19)12-4-8(7-20-12)10-6-16-14-9(10)2-1-3-15-14/h1-4,6-7H,5H2,(H,15,16)(H,18,19)
InChIKeySCOAUKZPOSLPSD-UHFFFAOYSA-N
XLogP2.48
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-pyridazin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 175782285
2-[[3-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methylamino]pyridine-3-carboxylic acid
CID 67086504
3-[4-(pyrrol-1-ylmethyl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 138674165
2-(3,4-dichlorophenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 63045615
pyrrolidin-1-yl-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]methanone
CID 58087868
N-benzyl-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)thiophene-2-carboxamide
CID 11588022
6-phenyl-4-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-pyridin-2-one
CID 53494817
2-chloro-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 12778217
3-(1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-indol-5-ol
CID 58797909
1-phenyl-2-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)phenyl]ethanone
CID 58065947
2-(1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2H-tetrazol-5-yl)phenol
CID 136987137
2-(4-bromophenyl)-1-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethanone
CID 43339354

Frequently Asked Questions

What is the IUPAC name of 3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)furan-2-yl]propanoic acid?
The IUPAC name of 3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)furan-2-yl]propanoic acid (CID 167219249) is 3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)furan-2-yl]propanoic acid.
What is the SMILES notation for 3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)furan-2-yl]propanoic acid?
The canonical SMILES for 3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)furan-2-yl]propanoic acid is O=C(O)CC(=O)c1cc(-c2c[nH]c3ncccc23)co1.
What is the InChIKey of 3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)furan-2-yl]propanoic acid?
The InChIKey is SCOAUKZPOSLPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4/c17-11(5-13(18)19)12-4-8(7-20-12)10-6-16-14-9(10)2-1-3-15-14/h1-4,6-7H,5H2,(H,15,16)(H,18,19).
What are the key properties of 3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)furan-2-yl]propanoic acid?
3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)furan-2-yl]propanoic acid has a molecular weight of 270.24 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-3-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)furan-2-yl]propanoic acid is sourced from PubChem (CID 167219249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).