ethyl 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carboxylate

C21H19N3O2 — CID 18670809

IUPACethyl 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cnc[nH]2)cc1-c1cccc2ccccc12
InChIInChI=1S/C21H19N3O2/c1-2-26-21(25)20-13-24(11-16-10-22-14-23-16)12-19(20)18-9-5-7-15-6-3-4-8-17(15)18/h3-10,12-14H,2,11H2,1H3,(H,22,23)
InChIKeyHFJGYMWRWBLILC-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.26
Rot. Bonds5

About ethyl 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carboxylate

ethyl 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carboxylate (PubChem CID 18670809) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is ethyl 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carboxylate
PubChem CID18670809
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Nameethyl 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cn(Cc2cnc[nH]2)cc1-c1cccc2ccccc12
InChIInChI=1S/C21H19N3O2/c1-2-26-21(25)20-13-24(11-16-10-22-14-23-16)12-19(20)18-9-5-7-15-6-3-4-8-17(15)18/h3-10,12-14H,2,11H2,1H3,(H,22,23)
InChIKeyHFJGYMWRWBLILC-UHFFFAOYSA-N
XLogP4.26
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carboxylate (CID 18670809) is ethyl 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carboxylate is CCOC(=O)c1cn(Cc2cnc[nH]2)cc1-c1cccc2ccccc12.
What is the InChIKey of ethyl 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carboxylate?
The InChIKey is HFJGYMWRWBLILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-2-26-21(25)20-13-24(11-16-10-22-14-23-16)12-19(20)18-9-5-7-15-6-3-4-8-17(15)18/h3-10,12-14H,2,11H2,1H3,(H,22,23).
What are the key properties of ethyl 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carboxylate?
ethyl 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carboxylate has a molecular weight of 345.40 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1H-imidazol-5-ylmethyl)-4-naphthalen-1-ylpyrrole-3-carboxylate is sourced from PubChem (CID 18670809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).