2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid

C17H12N2O5 — CID 91406065

IUPAC2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)c2cccc(-c3cccnc3)c2C1=O
InChIInChI=1S/C17H12N2O5/c20-12(21)8-19-17(24)14-15(22)11-5-1-4-10(13(11)16(14)23)9-3-2-6-18-7-9/h1-7,14H,8H2,(H,19,24)(H,20,21)
InChIKeyWJAFQVSRLWWQSA-UHFFFAOYSA-N
MW324.29 g/mol
LogP0.94
Rot. Bonds4

About 2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid

2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid (PubChem CID 91406065) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid
PubChem CID91406065
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)C1C(=O)c2cccc(-c3cccnc3)c2C1=O
InChIInChI=1S/C17H12N2O5/c20-12(21)8-19-17(24)14-15(22)11-5-1-4-10(13(11)16(14)23)9-3-2-6-18-7-9/h1-7,14H,8H2,(H,19,24)(H,20,21)
InChIKeyWJAFQVSRLWWQSA-UHFFFAOYSA-N
XLogP0.94
TPSA113.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(4-fluoro-1,3-dioxoindene-2-carbonyl)amino]acetic acid
CID 91166350
4-pyridin-3-ylindazol-3-one
CID 21262684
2-fluoro-6-pyridin-3-ylbenzoic acid
CID 46315544
3-(5-pyridin-3-ylnaphthalen-1-yl)pyridine
CID 169050404
2-[(2-hydroxy-4-oxo-7-pyridin-3-ylthiochromene-3-carbonyl)amino]acetic acid
CID 67420893
(2-pyridin-3-ylphenyl)carbamic acid
CID 174385651
2-pyridin-2-yl-3-pyridin-3-ylbenzoic acid
CID 68921390
2-(3-fluoro-2-pyridin-3-ylphenyl)acetic acid
CID 46315774
(2,6-dipyridin-3-ylphenyl)methanol
CID 46316451
2-(2,3-dipyridin-3-ylphenyl)pyrimidine
CID 155147511
2-methyl-4-pyridin-3-yl-2,3-dihydroinden-1-one
CID 22173484
3-oxo-3-(4-pyridin-3-ylphenyl)propanoic acid
CID 170887253

Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid (CID 91406065) is 2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid is O=C(O)CNC(=O)C1C(=O)c2cccc(-c3cccnc3)c2C1=O.
What is the InChIKey of 2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid?
The InChIKey is WJAFQVSRLWWQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-12(21)8-19-17(24)14-15(22)11-5-1-4-10(13(11)16(14)23)9-3-2-6-18-7-9/h1-7,14H,8H2,(H,19,24)(H,20,21).
What are the key properties of 2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid?
2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid has a molecular weight of 324.29 g/mol, XLogP of 0.94, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dioxo-4-pyridin-3-ylindene-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 91406065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).