ethyl 4-[3-(3-nitrobenzoyl)indolizin-1-yl]butanoate

C21H20N2O5 — CID 10937765

IUPACethyl 4-[3-(3-nitrobenzoyl)indolizin-1-yl]butanoate
SMILESCCOC(=O)CCCc1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc12
InChIInChI=1S/C21H20N2O5/c1-2-28-20(24)11-6-7-15-14-19(22-12-4-3-10-18(15)22)21(25)16-8-5-9-17(13-16)23(26)27/h3-5,8-10,12-14H,2,6-7,11H2,1H3
InChIKeyKJBLRQAUTFIILY-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.96
Rot. Bonds8

About ethyl 4-[3-(3-nitrobenzoyl)indolizin-1-yl]butanoate

ethyl 4-[3-(3-nitrobenzoyl)indolizin-1-yl]butanoate (PubChem CID 10937765) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 4-[3-(3-nitrobenzoyl)indolizin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-(3-nitrobenzoyl)indolizin-1-yl]butanoate
PubChem CID10937765
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Nameethyl 4-[3-(3-nitrobenzoyl)indolizin-1-yl]butanoate
SMILESCCOC(=O)CCCc1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc12
InChIInChI=1S/C21H20N2O5/c1-2-28-20(24)11-6-7-15-14-19(22-12-4-3-10-18(15)22)21(25)16-8-5-9-17(13-16)23(26)27/h3-5,8-10,12-14H,2,6-7,11H2,1H3
InChIKeyKJBLRQAUTFIILY-UHFFFAOYSA-N
XLogP3.96
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3-nitrobenzoyl)indolizin-1-yl]butanoate?
The IUPAC name of ethyl 4-[3-(3-nitrobenzoyl)indolizin-1-yl]butanoate (CID 10937765) is ethyl 4-[3-(3-nitrobenzoyl)indolizin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[3-(3-nitrobenzoyl)indolizin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[3-(3-nitrobenzoyl)indolizin-1-yl]butanoate is CCOC(=O)CCCc1cc(C(=O)c2cccc([N+](=O)[O-])c2)n2ccccc12.
What is the InChIKey of ethyl 4-[3-(3-nitrobenzoyl)indolizin-1-yl]butanoate?
The InChIKey is KJBLRQAUTFIILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c1-2-28-20(24)11-6-7-15-14-19(22-12-4-3-10-18(15)22)21(25)16-8-5-9-17(13-16)23(26)27/h3-5,8-10,12-14H,2,6-7,11H2,1H3.
What are the key properties of ethyl 4-[3-(3-nitrobenzoyl)indolizin-1-yl]butanoate?
ethyl 4-[3-(3-nitrobenzoyl)indolizin-1-yl]butanoate has a molecular weight of 380.40 g/mol, XLogP of 3.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3-nitrobenzoyl)indolizin-1-yl]butanoate is sourced from PubChem (CID 10937765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).