ethyl 2-(4-nitrophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate

C23H24N4O5 — CID 90682071

IUPACethyl 2-(4-nitrophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc([N+](=O)[O-])cc1)n2CCCN1CCCC1=O
InChIInChI=1S/C23H24N4O5/c1-2-32-23(29)17-8-11-20-19(15-17)24-22(16-6-9-18(10-7-16)27(30)31)26(20)14-4-13-25-12-3-5-21(25)28/h6-11,15H,2-5,12-14H2,1H3
InChIKeyZKVPZCNVOWNZMU-UHFFFAOYSA-N
MW436.47 g/mol
LogP3.80
Rot. Bonds8

About ethyl 2-(4-nitrophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate

ethyl 2-(4-nitrophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate (PubChem CID 90682071) has the molecular formula C23H24N4O5 and a molecular weight of 436.47 g/mol. Its IUPAC name is ethyl 2-(4-nitrophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-nitrophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate
PubChem CID90682071
Molecular FormulaC23H24N4O5
Molecular Weight436.47 g/mol
Exact Mass436.17
IUPAC Nameethyl 2-(4-nitrophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nc(-c1ccc([N+](=O)[O-])cc1)n2CCCN1CCCC1=O
InChIInChI=1S/C23H24N4O5/c1-2-32-23(29)17-8-11-20-19(15-17)24-22(16-6-9-18(10-7-16)27(30)31)26(20)14-4-13-25-12-3-5-21(25)28/h6-11,15H,2-5,12-14H2,1H3
InChIKeyZKVPZCNVOWNZMU-UHFFFAOYSA-N
XLogP3.80
TPSA107.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-nitrophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate?
The IUPAC name of ethyl 2-(4-nitrophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate (CID 90682071) is ethyl 2-(4-nitrophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-nitrophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate?
The canonical SMILES for ethyl 2-(4-nitrophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nc(-c1ccc([N+](=O)[O-])cc1)n2CCCN1CCCC1=O.
What is the InChIKey of ethyl 2-(4-nitrophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate?
The InChIKey is ZKVPZCNVOWNZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5/c1-2-32-23(29)17-8-11-20-19(15-17)24-22(16-6-9-18(10-7-16)27(30)31)26(20)14-4-13-25-12-3-5-21(25)28/h6-11,15H,2-5,12-14H2,1H3.
What are the key properties of ethyl 2-(4-nitrophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate?
ethyl 2-(4-nitrophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate has a molecular weight of 436.47 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-nitrophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 90682071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).