3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate

C26H20ClFN2O4 — CID 2358902

IUPAC3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate
SMILESO=C(NCCCOC(=O)c1ccc(F)cc1Cl)C(=O)c1c(-c2ccccc2)cc2ccccn12
InChIInChI=1S/C26H20ClFN2O4/c27-22-15-18(28)10-11-20(22)26(33)34-14-6-12-29-25(32)24(31)23-21(17-7-2-1-3-8-17)16-19-9-4-5-13-30(19)23/h1-5,7-11,13,15-16H,6,12,14H2,(H,29,32)
InChIKeyLISIKXSKMOLGTN-UHFFFAOYSA-N
MW478.91 g/mol
LogP4.94
Rot. Bonds8

About 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate

3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate (PubChem CID 2358902) has the molecular formula C26H20ClFN2O4 and a molecular weight of 478.91 g/mol. Its IUPAC name is 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate.

Molecular Properties

Compound Name3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate
PubChem CID2358902
Molecular FormulaC26H20ClFN2O4
Molecular Weight478.91 g/mol
Exact Mass478.11
IUPAC Name3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate
SMILESO=C(NCCCOC(=O)c1ccc(F)cc1Cl)C(=O)c1c(-c2ccccc2)cc2ccccn12
InChIInChI=1S/C26H20ClFN2O4/c27-22-15-18(28)10-11-20(22)26(33)34-14-6-12-29-25(32)24(31)23-21(17-7-2-1-3-8-17)16-19-9-4-5-13-30(19)23/h1-5,7-11,13,15-16H,6,12,14H2,(H,29,32)
InChIKeyLISIKXSKMOLGTN-UHFFFAOYSA-N
XLogP4.94
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.91
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate?
The IUPAC name of 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate (CID 2358902) is 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate.
What is the SMILES notation for 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate?
The canonical SMILES for 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate is O=C(NCCCOC(=O)c1ccc(F)cc1Cl)C(=O)c1c(-c2ccccc2)cc2ccccn12.
What is the InChIKey of 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate?
The InChIKey is LISIKXSKMOLGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN2O4/c27-22-15-18(28)10-11-20(22)26(33)34-14-6-12-29-25(32)24(31)23-21(17-7-2-1-3-8-17)16-19-9-4-5-13-30(19)23/h1-5,7-11,13,15-16H,6,12,14H2,(H,29,32).
What are the key properties of 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate?
3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate has a molecular weight of 478.91 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 2-chloro-4-fluorobenzoate is sourced from PubChem (CID 2358902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).