3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 3,4-dichlorobenzoate

C26H20Cl2N2O4 — CID 2349365

IUPAC3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 3,4-dichlorobenzoate
SMILESO=C(NCCCOC(=O)c1ccc(Cl)c(Cl)c1)C(=O)c1c(-c2ccccc2)cc2ccccn12
InChIInChI=1S/C26H20Cl2N2O4/c27-21-11-10-18(15-22(21)28)26(33)34-14-6-12-29-25(32)24(31)23-20(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)
InChIKeyUTKIKKFIHIKCHN-UHFFFAOYSA-N
MW495.36 g/mol
LogP5.46
Rot. Bonds8

About 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 3,4-dichlorobenzoate

3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 3,4-dichlorobenzoate (PubChem CID 2349365) has the molecular formula C26H20Cl2N2O4 and a molecular weight of 495.36 g/mol. Its IUPAC name is 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 3,4-dichlorobenzoate.

Molecular Properties

Compound Name3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 3,4-dichlorobenzoate
PubChem CID2349365
Molecular FormulaC26H20Cl2N2O4
Molecular Weight495.36 g/mol
Exact Mass494.08
IUPAC Name3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 3,4-dichlorobenzoate
SMILESO=C(NCCCOC(=O)c1ccc(Cl)c(Cl)c1)C(=O)c1c(-c2ccccc2)cc2ccccn12
InChIInChI=1S/C26H20Cl2N2O4/c27-21-11-10-18(15-22(21)28)26(33)34-14-6-12-29-25(32)24(31)23-20(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)
InChIKeyUTKIKKFIHIKCHN-UHFFFAOYSA-N
XLogP5.46
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.36
LogP ≤ 55.46
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 3,4-dichlorobenzoate?
The IUPAC name of 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 3,4-dichlorobenzoate (CID 2349365) is 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 3,4-dichlorobenzoate.
What is the SMILES notation for 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 3,4-dichlorobenzoate?
The canonical SMILES for 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 3,4-dichlorobenzoate is O=C(NCCCOC(=O)c1ccc(Cl)c(Cl)c1)C(=O)c1c(-c2ccccc2)cc2ccccn12.
What is the InChIKey of 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 3,4-dichlorobenzoate?
The InChIKey is UTKIKKFIHIKCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O4/c27-21-11-10-18(15-22(21)28)26(33)34-14-6-12-29-25(32)24(31)23-20(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 3,4-dichlorobenzoate?
3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 3,4-dichlorobenzoate has a molecular weight of 495.36 g/mol, XLogP of 5.46, 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 3,4-dichlorobenzoate is sourced from PubChem (CID 2349365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).