4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid

C17H12N2O5 — CID 3644129

IUPAC4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)C(=O)c2ccccc21)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12N2O5/c20-14(18-11-7-5-10(6-8-11)17(23)24)9-19-13-4-2-1-3-12(13)15(21)16(19)22/h1-8H,9H2,(H,18,20)(H,23,24)
InChIKeyLIPCERJYXOMKMZ-UHFFFAOYSA-N
MW324.29 g/mol
LogP1.55
Rot. Bonds4

About 4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid

4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid (PubChem CID 3644129) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is 4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid
PubChem CID3644129
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Name4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)C(=O)c2ccccc21)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H12N2O5/c20-14(18-11-7-5-10(6-8-11)17(23)24)9-19-13-4-2-1-3-12(13)15(21)16(19)22/h1-8H,9H2,(H,18,20)(H,23,24)
InChIKeyLIPCERJYXOMKMZ-UHFFFAOYSA-N
XLogP1.55
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dioxoindol-1-yl)-N-(4-nitrophenyl)acetamide
CID 3704400
5-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]benzene-1,3-dicarboxylic acid
CID 1248714
2-(7-chloro-2,3-dioxoindol-1-yl)-N-phenylacetamide
CID 73346162
4-[[2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 23409297
[2-(4-methoxyanilino)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804539
4-[[2-[5-(1-acetyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 4757107
2-(2,3-dioxoindol-1-yl)-N-(3-methylbutan-2-yl)acetamide
CID 60630184
N-(4-tert-butylphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 7658806
4-[[2-[5-[3-[2-(4-carboxyanilino)-2-oxoethyl]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]amino]benzoic acid
CID 78298711
2-[(3E)-3-(diphenylhydrazinylidene)-2-oxoindol-1-yl]-N-(4-methylphenyl)acetamide
CID 6108522
N-(4-chlorophenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 719174
2-(2,3-dioxoindol-1-yl)-N,N-diphenylacetamide
CID 4713777

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid (CID 3644129) is 4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid is O=C(CN1C(=O)C(=O)c2ccccc21)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid?
The InChIKey is LIPCERJYXOMKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c20-14(18-11-7-5-10(6-8-11)17(23)24)9-19-13-4-2-1-3-12(13)15(21)16(19)22/h1-8H,9H2,(H,18,20)(H,23,24).
What are the key properties of 4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid?
4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid has a molecular weight of 324.29 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,3-dioxoindol-1-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 3644129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).