ethyl 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylate

C14H19N3O2 — CID 660830

IUPACethyl 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CCc2cnc[nH]2)c1C
InChIInChI=1S/C14H19N3O2/c1-4-19-14(18)13-7-10(2)17(11(13)3)6-5-12-8-15-9-16-12/h7-9H,4-6H2,1-3H3,(H,15,16)
InChIKeyATPDMLPESQLQGZ-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.25
Rot. Bonds5

About ethyl 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 660830) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is ethyl 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID660830
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Nameethyl 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CCc2cnc[nH]2)c1C
InChIInChI=1S/C14H19N3O2/c1-4-19-14(18)13-7-10(2)17(11(13)3)6-5-12-8-15-9-16-12/h7-9H,4-6H2,1-3H3,(H,15,16)
InChIKeyATPDMLPESQLQGZ-UHFFFAOYSA-N
XLogP2.25
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylate (CID 660830) is ethyl 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CCc2cnc[nH]2)c1C.
What is the InChIKey of ethyl 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is ATPDMLPESQLQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-4-19-14(18)13-7-10(2)17(11(13)3)6-5-12-8-15-9-16-12/h7-9H,4-6H2,1-3H3,(H,15,16).
What are the key properties of ethyl 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1H-imidazol-5-yl)ethyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 660830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).