3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoic acid

C23H16N2O4 — CID 68828260

IUPAC3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)C(=O)c1c(-c2ccccc2)cc2ccccn12
InChIInChI=1S/C23H16N2O4/c26-21(22(27)24-17-10-6-9-16(13-17)23(28)29)20-19(15-7-2-1-3-8-15)14-18-11-4-5-12-25(18)20/h1-14H,(H,24,27)(H,28,29)
InChIKeyVHYGSFXPAZSMKX-UHFFFAOYSA-N
MW384.39 g/mol
LogP4.13
Rot. Bonds5

About 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoic acid

3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoic acid (PubChem CID 68828260) has the molecular formula C23H16N2O4 and a molecular weight of 384.39 g/mol. Its IUPAC name is 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoic acid
PubChem CID68828260
Molecular FormulaC23H16N2O4
Molecular Weight384.39 g/mol
Exact Mass384.11
IUPAC Name3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoic acid
SMILESO=C(Nc1cccc(C(=O)O)c1)C(=O)c1c(-c2ccccc2)cc2ccccn12
InChIInChI=1S/C23H16N2O4/c26-21(22(27)24-17-10-6-9-16(13-17)23(28)29)20-19(15-7-2-1-3-8-15)14-18-11-4-5-12-25(18)20/h1-14H,(H,24,27)(H,28,29)
InChIKeyVHYGSFXPAZSMKX-UHFFFAOYSA-N
XLogP4.13
TPSA87.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.13
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

4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid
CID 91265983
N-[4-(1-hydroxyethyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
CID 67106871
N-(1-methylbenzimidazol-5-yl)-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
CID 67106521
N-[3-[2-(1-methyl-2-propan-2-ylimidazol-4-yl)propan-2-yl]phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
CID 24998848
3-(2-methylindolizin-3-yl)benzoic acid
CID 116993636
2-oxo-N-(2-oxo-1,3-dihydroindol-5-yl)-2-(2-phenylindolizin-3-yl)acetamide;[2-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]phenyl] N,N-diethylcarbamate
CID 160836079
propyl 2-chloro-4-fluoro-3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoate
CID 67107255
3-[(1-carboxy-2-phenylethyl)carbamoylamino]benzoic acid
CID 3763107
3-[[(Z)-2-cyano-3-(4-phenylphenyl)prop-2-enoyl]amino]benzoic acid
CID 124550712
ethyl 2,4-dioxo-4-(2-phenylindolizin-3-yl)butanoate
CID 13156241
3-[[(Z)-2,3-dichloroprop-2-enoyl]amino]benzoic acid
CID 134109892
3-[(3-iodophenyl)carbamoylamino]benzoic acid
CID 61193019

Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoic acid (CID 68828260) is 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoic acid is O=C(Nc1cccc(C(=O)O)c1)C(=O)c1c(-c2ccccc2)cc2ccccn12.
What is the InChIKey of 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoic acid?
The InChIKey is VHYGSFXPAZSMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O4/c26-21(22(27)24-17-10-6-9-16(13-17)23(28)29)20-19(15-7-2-1-3-8-15)14-18-11-4-5-12-25(18)20/h1-14H,(H,24,27)(H,28,29).
What are the key properties of 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoic acid?
3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoic acid has a molecular weight of 384.39 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 68828260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).