1-benzylpyrrole-2-carboxylic acid;ethyl 1-benzylpyrrole-2-carboxylate

C26H26N2O4 — CID 159121354

IUPAC1-benzylpyrrole-2-carboxylic acid;ethyl 1-benzylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccccc1.O=C(O)c1cccn1Cc1ccccc1
InChIInChI=1S/C14H15NO2.C12H11NO2/c1-2-17-14(16)13-9-6-10-15(13)11-12-7-4-3-5-8-12;14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h3-10H,2,11H2,1H3;1-8H,9H2,(H,14,15)
InChIKeyKFSQHYUWZVIFCI-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.95
Rot. Bonds7

About 1-benzylpyrrole-2-carboxylic acid;ethyl 1-benzylpyrrole-2-carboxylate

1-benzylpyrrole-2-carboxylic acid;ethyl 1-benzylpyrrole-2-carboxylate (PubChem CID 159121354) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-benzylpyrrole-2-carboxylic acid;ethyl 1-benzylpyrrole-2-carboxylate.

Molecular Properties

Compound Name1-benzylpyrrole-2-carboxylic acid;ethyl 1-benzylpyrrole-2-carboxylate
PubChem CID159121354
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name1-benzylpyrrole-2-carboxylic acid;ethyl 1-benzylpyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccccc1.O=C(O)c1cccn1Cc1ccccc1
InChIInChI=1S/C14H15NO2.C12H11NO2/c1-2-17-14(16)13-9-6-10-15(13)11-12-7-4-3-5-8-12;14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h3-10H,2,11H2,1H3;1-8H,9H2,(H,14,15)
InChIKeyKFSQHYUWZVIFCI-UHFFFAOYSA-N
XLogP4.95
TPSA73.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-((2-fluorophenyl)methyl)-1H-pyrrole-2-carboxylic acid
CID 3245457
1-Benzyl-1H-pyrrole-2-carboxylic acid
CID 14985839
[2-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4283739
[2-Oxo-2-(4-phenylbutan-2-ylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 4991839
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 4783829
Ethyl 1-[[2-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71453845
Ethyl 1-[[4-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71457365
Ethyl 1-[[3-[(cyclohexylcarbamoylamino)methyl]phenyl]methyl]pyrrole-2-carboxylate
CID 71459225
(4-Tert-butylphenyl)methyl 1-methylpyrrole-2-carboxylate
CID 2111915
[2-Oxo-2-(3-phenylpropylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2440943
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2443345
[2-Oxo-2-(2-phenylethylamino)ethyl] 1-methylpyrrole-2-carboxylate
CID 2629246

Frequently Asked Questions

What is the IUPAC name of 1-benzylpyrrole-2-carboxylic acid;ethyl 1-benzylpyrrole-2-carboxylate?
The IUPAC name of 1-benzylpyrrole-2-carboxylic acid;ethyl 1-benzylpyrrole-2-carboxylate (CID 159121354) is 1-benzylpyrrole-2-carboxylic acid;ethyl 1-benzylpyrrole-2-carboxylate.
What is the SMILES notation for 1-benzylpyrrole-2-carboxylic acid;ethyl 1-benzylpyrrole-2-carboxylate?
The canonical SMILES for 1-benzylpyrrole-2-carboxylic acid;ethyl 1-benzylpyrrole-2-carboxylate is CCOC(=O)c1cccn1Cc1ccccc1.O=C(O)c1cccn1Cc1ccccc1.
What is the InChIKey of 1-benzylpyrrole-2-carboxylic acid;ethyl 1-benzylpyrrole-2-carboxylate?
The InChIKey is KFSQHYUWZVIFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2.C12H11NO2/c1-2-17-14(16)13-9-6-10-15(13)11-12-7-4-3-5-8-12;14-12(15)11-7-4-8-13(11)9-10-5-2-1-3-6-10/h3-10H,2,11H2,1H3;1-8H,9H2,(H,14,15).
What are the key properties of 1-benzylpyrrole-2-carboxylic acid;ethyl 1-benzylpyrrole-2-carboxylate?
1-benzylpyrrole-2-carboxylic acid;ethyl 1-benzylpyrrole-2-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylpyrrole-2-carboxylic acid;ethyl 1-benzylpyrrole-2-carboxylate is sourced from PubChem (CID 159121354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).