ethyl 5-phenyl-3-(1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate

C17H16N2O2 — CID 164666182

IUPACethyl 5-phenyl-3-(1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccccc2)cc1-c1ccc[nH]1
InChIInChI=1S/C17H16N2O2/c1-2-21-17(20)16-13(14-9-6-10-18-14)11-15(19-16)12-7-4-3-5-8-12/h3-11,18-19H,2H2,1H3
InChIKeyNJHYNXQMWCSPRG-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.85
Rot. Bonds4

About ethyl 5-phenyl-3-(1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate

ethyl 5-phenyl-3-(1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate (PubChem CID 164666182) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is ethyl 5-phenyl-3-(1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-3-(1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate
PubChem CID164666182
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Nameethyl 5-phenyl-3-(1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(-c2ccccc2)cc1-c1ccc[nH]1
InChIInChI=1S/C17H16N2O2/c1-2-21-17(20)16-13(14-9-6-10-18-14)11-15(19-16)12-7-4-3-5-8-12/h3-11,18-19H,2H2,1H3
InChIKeyNJHYNXQMWCSPRG-UHFFFAOYSA-N
XLogP3.85
TPSA57.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl 3,5-dimethyl-4-ethyl-2-pyrrolecarboxylate
CID 563688
Nbbcc
CID 128618
benzyl 3-ethyl-4,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2738239
Diethyl 5,5'-methylenebis(4-ethyl-3-methyl-2-pyrrolecarboxylate)
CID 229260
Methyl 5-phenyl-1H-pyrrole-2-carboxylate
CID 11217902
Benzyl 3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4182378
Ethyl 3-methyl-1H-pyrrole-2-carboxylate
CID 5324582
methyl 4-(2-ethylbutanoyl)-1H-pyrrole-2-carboxylate
CID 1489179
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] benzoate
CID 2453689
Ethyl 3-(2-aminoethyl)-1H-indole-2-carboxylate
CID 11064294
4-Methyl-5-[2-oxo-1,2-dihydro-indol-(3Z)-ylidenemethyl]-1H-pyrrole-2-carboxylic acid ethyl ester
CID 11150615
4-phenethyl-1H-pyrrole-2-carboxylic Acid
CID 11845294

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-3-(1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-phenyl-3-(1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate (CID 164666182) is ethyl 5-phenyl-3-(1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-3-(1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-phenyl-3-(1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(-c2ccccc2)cc1-c1ccc[nH]1.
What is the InChIKey of ethyl 5-phenyl-3-(1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate?
The InChIKey is NJHYNXQMWCSPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-2-21-17(20)16-13(14-9-6-10-18-14)11-15(19-16)12-7-4-3-5-8-12/h3-11,18-19H,2H2,1H3.
What are the key properties of ethyl 5-phenyl-3-(1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate?
ethyl 5-phenyl-3-(1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate has a molecular weight of 280.33 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-3-(1H-pyrrol-2-yl)-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 164666182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).