ethyl 3-(3H-isoindol-1-yl)imidazole-4-carboxylate

C14H13N3O2 — CID 159425134

IUPACethyl 3-(3H-isoindol-1-yl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1C1=NCc2ccccc21
InChIInChI=1S/C14H13N3O2/c1-2-19-14(18)12-8-15-9-17(12)13-11-6-4-3-5-10(11)7-16-13/h3-6,8-9H,2,7H2,1H3
InChIKeyBYNBPJKSTLFLOT-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.87
Rot. Bonds2

About ethyl 3-(3H-isoindol-1-yl)imidazole-4-carboxylate

ethyl 3-(3H-isoindol-1-yl)imidazole-4-carboxylate (PubChem CID 159425134) has the molecular formula C14H13N3O2 and a molecular weight of 255.28 g/mol. Its IUPAC name is ethyl 3-(3H-isoindol-1-yl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3H-isoindol-1-yl)imidazole-4-carboxylate
PubChem CID159425134
Molecular FormulaC14H13N3O2
Molecular Weight255.28 g/mol
Exact Mass255.10
IUPAC Nameethyl 3-(3H-isoindol-1-yl)imidazole-4-carboxylate
SMILESCCOC(=O)c1cncn1C1=NCc2ccccc21
InChIInChI=1S/C14H13N3O2/c1-2-19-14(18)12-8-15-9-17(12)13-11-6-4-3-5-10(11)7-16-13/h3-6,8-9H,2,7H2,1H3
InChIKeyBYNBPJKSTLFLOT-UHFFFAOYSA-N
XLogP1.87
TPSA56.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3H-isoindol-1-yl)imidazole-4-carboxylate?
The IUPAC name of ethyl 3-(3H-isoindol-1-yl)imidazole-4-carboxylate (CID 159425134) is ethyl 3-(3H-isoindol-1-yl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(3H-isoindol-1-yl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 3-(3H-isoindol-1-yl)imidazole-4-carboxylate is CCOC(=O)c1cncn1C1=NCc2ccccc21.
What is the InChIKey of ethyl 3-(3H-isoindol-1-yl)imidazole-4-carboxylate?
The InChIKey is BYNBPJKSTLFLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2/c1-2-19-14(18)12-8-15-9-17(12)13-11-6-4-3-5-10(11)7-16-13/h3-6,8-9H,2,7H2,1H3.
What are the key properties of ethyl 3-(3H-isoindol-1-yl)imidazole-4-carboxylate?
ethyl 3-(3H-isoindol-1-yl)imidazole-4-carboxylate has a molecular weight of 255.28 g/mol, XLogP of 1.87, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3H-isoindol-1-yl)imidazole-4-carboxylate is sourced from PubChem (CID 159425134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).