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

C26H20ClN3O6 — CID 2353744

IUPAC3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 4-chloro-2-nitrobenzoate
SMILESO=C(NCCCOC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)c1c(-c2ccccc2)cc2ccccn12
InChIInChI=1S/C26H20ClN3O6/c27-18-10-11-20(22(15-18)30(34)35)26(33)36-14-6-12-28-25(32)24(31)23-21(17-7-2-1-3-8-17)16-19-9-4-5-13-29(19)23/h1-5,7-11,13,15-16H,6,12,14H2,(H,28,32)
InChIKeyJEPKSRRLZHILBN-UHFFFAOYSA-N
MW505.91 g/mol
LogP4.71
Rot. Bonds9

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

3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 4-chloro-2-nitrobenzoate (PubChem CID 2353744) has the molecular formula C26H20ClN3O6 and a molecular weight of 505.91 g/mol. Its IUPAC name is 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 4-chloro-2-nitrobenzoate
PubChem CID2353744
Molecular FormulaC26H20ClN3O6
Molecular Weight505.91 g/mol
Exact Mass505.10
IUPAC Name3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 4-chloro-2-nitrobenzoate
SMILESO=C(NCCCOC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)c1c(-c2ccccc2)cc2ccccn12
InChIInChI=1S/C26H20ClN3O6/c27-18-10-11-20(22(15-18)30(34)35)26(33)36-14-6-12-28-25(32)24(31)23-21(17-7-2-1-3-8-17)16-19-9-4-5-13-29(19)23/h1-5,7-11,13,15-16H,6,12,14H2,(H,28,32)
InChIKeyJEPKSRRLZHILBN-UHFFFAOYSA-N
XLogP4.71
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.91
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-phenylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 2715233
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-chloro-2-nitrobenzoate
CID 8865202
[2-(butylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504665
(2-anilino-2-oxoethyl) 4-chloro-2-nitrobenzoate
CID 2504928
hexyl 5-chloro-2-nitrobenzoate
CID 55258684
N'-acetyl-2-oxo-N'-phenyl-2-(2-phenylindolizin-3-yl)acetohydrazide
CID 123824806
[2-(cyclopropylamino)-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2097880
4-chloro-N-[3-(4-chloro-2-methylphenoxy)propyl]-2-nitrobenzamide
CID 60578491
bis(4-chloro-2-nitrophenyl)methanone
CID 13462792
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2640518
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 2504806
(4-chloro-3-nitrophenyl)-[2-(3-nitrophenyl)indolizin-3-yl]methanone
CID 34063994

Frequently Asked Questions

What is the IUPAC name of 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 4-chloro-2-nitrobenzoate?
The IUPAC name of 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 4-chloro-2-nitrobenzoate (CID 2353744) is 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 4-chloro-2-nitrobenzoate.
What is the SMILES notation for 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 4-chloro-2-nitrobenzoate?
The canonical SMILES for 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 4-chloro-2-nitrobenzoate is O=C(NCCCOC(=O)c1ccc(Cl)cc1[N+](=O)[O-])C(=O)c1c(-c2ccccc2)cc2ccccn12.
What is the InChIKey of 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 4-chloro-2-nitrobenzoate?
The InChIKey is JEPKSRRLZHILBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClN3O6/c27-18-10-11-20(22(15-18)30(34)35)26(33)36-14-6-12-28-25(32)24(31)23-21(17-7-2-1-3-8-17)16-19-9-4-5-13-29(19)23/h1-5,7-11,13,15-16H,6,12,14H2,(H,28,32).
What are the key properties of 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 4-chloro-2-nitrobenzoate?
3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 4-chloro-2-nitrobenzoate has a molecular weight of 505.91 g/mol, XLogP of 4.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-oxo-2-(2-phenylindolizin-3-yl)acetyl]amino]propyl 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 2353744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).