ethyl 5-(5H-imidazo[5,1-a]isoindol-3-yl)pentanoate

C17H20N2O2 — CID 141322532

IUPACethyl 5-(5H-imidazo[5,1-a]isoindol-3-yl)pentanoate
SMILESCCOC(=O)CCCCc1ncc2n1Cc1ccccc1-2
InChIInChI=1S/C17H20N2O2/c1-2-21-17(20)10-6-5-9-16-18-11-15-14-8-4-3-7-13(14)12-19(15)16/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3
InChIKeyGOFVBGIJGGLFPB-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.19
Rot. Bonds6

About ethyl 5-(5H-imidazo[5,1-a]isoindol-3-yl)pentanoate

ethyl 5-(5H-imidazo[5,1-a]isoindol-3-yl)pentanoate (PubChem CID 141322532) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is ethyl 5-(5H-imidazo[5,1-a]isoindol-3-yl)pentanoate.

Molecular Properties

Compound Nameethyl 5-(5H-imidazo[5,1-a]isoindol-3-yl)pentanoate
PubChem CID141322532
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Nameethyl 5-(5H-imidazo[5,1-a]isoindol-3-yl)pentanoate
SMILESCCOC(=O)CCCCc1ncc2n1Cc1ccccc1-2
InChIInChI=1S/C17H20N2O2/c1-2-21-17(20)10-6-5-9-16-18-11-15-14-8-4-3-7-13(14)12-19(15)16/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3
InChIKeyGOFVBGIJGGLFPB-UHFFFAOYSA-N
XLogP3.19
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(5H-imidazo[5,1-a]isoindol-3-yl)pentanoate?
The IUPAC name of ethyl 5-(5H-imidazo[5,1-a]isoindol-3-yl)pentanoate (CID 141322532) is ethyl 5-(5H-imidazo[5,1-a]isoindol-3-yl)pentanoate.
What is the SMILES notation for ethyl 5-(5H-imidazo[5,1-a]isoindol-3-yl)pentanoate?
The canonical SMILES for ethyl 5-(5H-imidazo[5,1-a]isoindol-3-yl)pentanoate is CCOC(=O)CCCCc1ncc2n1Cc1ccccc1-2.
What is the InChIKey of ethyl 5-(5H-imidazo[5,1-a]isoindol-3-yl)pentanoate?
The InChIKey is GOFVBGIJGGLFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-2-21-17(20)10-6-5-9-16-18-11-15-14-8-4-3-7-13(14)12-19(15)16/h3-4,7-8,11H,2,5-6,9-10,12H2,1H3.
What are the key properties of ethyl 5-(5H-imidazo[5,1-a]isoindol-3-yl)pentanoate?
ethyl 5-(5H-imidazo[5,1-a]isoindol-3-yl)pentanoate has a molecular weight of 284.36 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(5H-imidazo[5,1-a]isoindol-3-yl)pentanoate is sourced from PubChem (CID 141322532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).