3-[8-(1,2-oxazol-5-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid

C17H13N3O4 — CID 68939711

IUPAC3-[8-(1,2-oxazol-5-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
SMILESO=C(O)CCc1c[nH]c2c(=O)[nH]c3ccc(-c4ccno4)cc3c12
InChIInChI=1S/C17H13N3O4/c21-14(22)4-2-10-8-18-16-15(10)11-7-9(13-5-6-19-24-13)1-3-12(11)20-17(16)23/h1,3,5-8,18H,2,4H2,(H,20,23)(H,21,22)
InChIKeyHKPWKWDGNXWESM-UHFFFAOYSA-N
MW323.31 g/mol
LogP2.68
Rot. Bonds4

About 3-[8-(1,2-oxazol-5-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid

3-[8-(1,2-oxazol-5-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid (PubChem CID 68939711) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-[8-(1,2-oxazol-5-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[8-(1,2-oxazol-5-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
PubChem CID68939711
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC Name3-[8-(1,2-oxazol-5-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid
SMILESO=C(O)CCc1c[nH]c2c(=O)[nH]c3ccc(-c4ccno4)cc3c12
InChIInChI=1S/C17H13N3O4/c21-14(22)4-2-10-8-18-16-15(10)11-7-9(13-5-6-19-24-13)1-3-12(11)20-17(16)23/h1,3,5-8,18H,2,4H2,(H,20,23)(H,21,22)
InChIKeyHKPWKWDGNXWESM-UHFFFAOYSA-N
XLogP2.68
TPSA111.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(1,2-oxazol-5-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The IUPAC name of 3-[8-(1,2-oxazol-5-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid (CID 68939711) is 3-[8-(1,2-oxazol-5-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid.
What is the SMILES notation for 3-[8-(1,2-oxazol-5-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The canonical SMILES for 3-[8-(1,2-oxazol-5-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid is O=C(O)CCc1c[nH]c2c(=O)[nH]c3ccc(-c4ccno4)cc3c12.
What is the InChIKey of 3-[8-(1,2-oxazol-5-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
The InChIKey is HKPWKWDGNXWESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4/c21-14(22)4-2-10-8-18-16-15(10)11-7-9(13-5-6-19-24-13)1-3-12(11)20-17(16)23/h1,3,5-8,18H,2,4H2,(H,20,23)(H,21,22).
What are the key properties of 3-[8-(1,2-oxazol-5-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid?
3-[8-(1,2-oxazol-5-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid has a molecular weight of 323.31 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(1,2-oxazol-5-yl)-4-oxo-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]propanoic acid is sourced from PubChem (CID 68939711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).