ethyl 2-[1-(5-iodo-1H-pyrrol-2-yl)cyclopentyl]oxyacetate

C13H18INO3 — CID 141352981

IUPACethyl 2-[1-(5-iodo-1H-pyrrol-2-yl)cyclopentyl]oxyacetate
SMILESCCOC(=O)COC1(c2ccc(I)[nH]2)CCCC1
InChIInChI=1S/C13H18INO3/c1-2-17-12(16)9-18-13(7-3-4-8-13)10-5-6-11(14)15-10/h5-6,15H,2-4,7-9H2,1H3
InChIKeySUDHGCKVOXUCQK-UHFFFAOYSA-N
MW363.20 g/mol
LogP2.97
Rot. Bonds5

About ethyl 2-[1-(5-iodo-1H-pyrrol-2-yl)cyclopentyl]oxyacetate

ethyl 2-[1-(5-iodo-1H-pyrrol-2-yl)cyclopentyl]oxyacetate (PubChem CID 141352981) has the molecular formula C13H18INO3 and a molecular weight of 363.20 g/mol. Its IUPAC name is ethyl 2-[1-(5-iodo-1H-pyrrol-2-yl)cyclopentyl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-(5-iodo-1H-pyrrol-2-yl)cyclopentyl]oxyacetate
PubChem CID141352981
Molecular FormulaC13H18INO3
Molecular Weight363.20 g/mol
Exact Mass363.03
IUPAC Nameethyl 2-[1-(5-iodo-1H-pyrrol-2-yl)cyclopentyl]oxyacetate
SMILESCCOC(=O)COC1(c2ccc(I)[nH]2)CCCC1
InChIInChI=1S/C13H18INO3/c1-2-17-12(16)9-18-13(7-3-4-8-13)10-5-6-11(14)15-10/h5-6,15H,2-4,7-9H2,1H3
InChIKeySUDHGCKVOXUCQK-UHFFFAOYSA-N
XLogP2.97
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(5-iodo-1H-pyrrol-2-yl)cyclopentyl]oxyacetate?
The IUPAC name of ethyl 2-[1-(5-iodo-1H-pyrrol-2-yl)cyclopentyl]oxyacetate (CID 141352981) is ethyl 2-[1-(5-iodo-1H-pyrrol-2-yl)cyclopentyl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-(5-iodo-1H-pyrrol-2-yl)cyclopentyl]oxyacetate?
The canonical SMILES for ethyl 2-[1-(5-iodo-1H-pyrrol-2-yl)cyclopentyl]oxyacetate is CCOC(=O)COC1(c2ccc(I)[nH]2)CCCC1.
What is the InChIKey of ethyl 2-[1-(5-iodo-1H-pyrrol-2-yl)cyclopentyl]oxyacetate?
The InChIKey is SUDHGCKVOXUCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO3/c1-2-17-12(16)9-18-13(7-3-4-8-13)10-5-6-11(14)15-10/h5-6,15H,2-4,7-9H2,1H3.
What are the key properties of ethyl 2-[1-(5-iodo-1H-pyrrol-2-yl)cyclopentyl]oxyacetate?
ethyl 2-[1-(5-iodo-1H-pyrrol-2-yl)cyclopentyl]oxyacetate has a molecular weight of 363.20 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(5-iodo-1H-pyrrol-2-yl)cyclopentyl]oxyacetate is sourced from PubChem (CID 141352981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).