4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid

C26H22N2O4 — CID 91265983

IUPAC4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)ccc1C(=O)O
InChIInChI=1S/C26H22N2O4/c1-16(2)21-14-18(11-12-20(21)26(31)32)27-25(30)24(29)23-22(17-8-4-3-5-9-17)15-19-10-6-7-13-28(19)23/h3-16H,1-2H3,(H,27,30)(H,31,32)
InChIKeyGOQCBDUASKEXRL-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.25
Rot. Bonds6

About 4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid

4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid (PubChem CID 91265983) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is 4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid.

Molecular Properties

Compound Name4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid
PubChem CID91265983
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid
SMILESCC(C)c1cc(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)ccc1C(=O)O
InChIInChI=1S/C26H22N2O4/c1-16(2)21-14-18(11-12-20(21)26(31)32)27-25(30)24(29)23-22(17-8-4-3-5-9-17)15-19-10-6-7-13-28(19)23/h3-16H,1-2H3,(H,27,30)(H,31,32)
InChIKeyGOQCBDUASKEXRL-UHFFFAOYSA-N
XLogP5.25
TPSA87.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.25
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

N-[4-(1-hydroxyethyl)phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
CID 67106871
3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]benzoic acid
CID 68828260
N-(1-methylbenzimidazol-5-yl)-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
CID 67106521
N-ethyl-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
CID 2371420
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
[N-methyl-4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]anilino] sulfite
CID 174605876
2-(2-propan-2-ylimidazol-1-yl)ethyl 2-methyl-2-[4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]phenyl]propanoate
CID 24999782
N-[4-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-2-(2-phenylindolizin-3-yl)acetamide
CID 24997918
2-[2-(2-methyl-1,3-dihydroisoindol-5-yl)indolizin-3-yl]-N-[4-(1,3-oxazol-2-yl)phenyl]-2-oxoacetamide
CID 59224742
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
N-[4-[4-(4-ethyl-2-pyridinyl)piperazin-1-yl]phenyl]-2-oxo-2-(2-propan-2-ylindolizin-3-yl)acetamide
CID 67106949
1-(2-ethylpiperidin-1-yl)-2-(2-phenylindolizin-3-yl)ethane-1,2-dione
CID 54774341

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid?
The IUPAC name of 4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid (CID 91265983) is 4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid.
What is the SMILES notation for 4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid?
The canonical SMILES for 4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid is CC(C)c1cc(NC(=O)C(=O)c2c(-c3ccccc3)cc3ccccn23)ccc1C(=O)O.
What is the InChIKey of 4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid?
The InChIKey is GOQCBDUASKEXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-16(2)21-14-18(11-12-20(21)26(31)32)27-25(30)24(29)23-22(17-8-4-3-5-9-17)15-19-10-6-7-13-28(19)23/h3-16H,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid?
4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid has a molecular weight of 426.47 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]-2-propan-2-ylbenzoic acid is sourced from PubChem (CID 91265983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).