ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate

C24H18N2O5 — CID 72701002

IUPACethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C(=O)c2ccccc2)n2ccccc12
InChIInChI=1S/C24H18N2O5/c1-2-31-24(28)21-19-10-6-7-15-25(19)22(23(27)17-8-4-3-5-9-17)20(21)16-11-13-18(14-12-16)26(29)30/h3-15H,2H2,1H3
InChIKeyNXSOBIJIPRBYRX-UHFFFAOYSA-N
MW414.42 g/mol
LogP4.92
Rot. Bonds6

About ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate

ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate (PubChem CID 72701002) has the molecular formula C24H18N2O5 and a molecular weight of 414.42 g/mol. Its IUPAC name is ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
PubChem CID72701002
Molecular FormulaC24H18N2O5
Molecular Weight414.42 g/mol
Exact Mass414.12
IUPAC Nameethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate
SMILESCCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C(=O)c2ccccc2)n2ccccc12
InChIInChI=1S/C24H18N2O5/c1-2-31-24(28)21-19-10-6-7-15-25(19)22(23(27)17-8-4-3-5-9-17)20(21)16-11-13-18(14-12-16)26(29)30/h3-15H,2H2,1H3
InChIKeyNXSOBIJIPRBYRX-UHFFFAOYSA-N
XLogP4.92
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl 1-nitroindolizine-2,3-dicarboxylate
CID 139235404
ethyl 3-benzoyl-7-benzyl-2-phenylindolizine-1-carboxylate
CID 51056237
[2,3-bis(4-nitrobenzoyl)indolizin-1-yl]-(4-nitrophenyl)methanone
CID 10030781
ethyl 3-formyl-2-(4-phenylphenyl)indolizine-1-carboxylate
CID 3261748
methyl 1-benzoyl-2-phenylindolizine-3-carboxylate
CID 23251514
ethyl 1-benzoyl-2-(4-methoxyphenyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 132596232
dibutyl 3-benzoylindolizine-1,2-dicarboxylate
CID 141260266
ethyl 3-benzyl-2-phenylindolizine-1-carboxylate
CID 138982589
ethyl 1-(benzenesulfonyl)-2,5-dimethyl-4-(4-nitrophenyl)pyrrole-3-carboxylate
CID 57390870
ethyl 7-benzyl-3-(4-chlorobenzoyl)-2-phenylindolizine-1-carboxylate
CID 51056238
methyl 1-benzoyl-2-(4-cyanophenyl)indolizine-3-carboxylate
CID 11280435
cyclohexyl 3-benzoyl-2-phenylindolizine-1-carboxylate
CID 132941529

Frequently Asked Questions

What is the IUPAC name of ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate?
The IUPAC name of ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate (CID 72701002) is ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate?
The canonical SMILES for ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate is CCOC(=O)c1c(-c2ccc([N+](=O)[O-])cc2)c(C(=O)c2ccccc2)n2ccccc12.
What is the InChIKey of ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate?
The InChIKey is NXSOBIJIPRBYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O5/c1-2-31-24(28)21-19-10-6-7-15-25(19)22(23(27)17-8-4-3-5-9-17)20(21)16-11-13-18(14-12-16)26(29)30/h3-15H,2H2,1H3.
What are the key properties of ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate?
ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate has a molecular weight of 414.42 g/mol, XLogP of 4.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-benzoyl-2-(4-nitrophenyl)indolizine-1-carboxylate is sourced from PubChem (CID 72701002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).