1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid

C20H19NO2 — CID 68665396

IUPAC1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid
SMILESCCc1cn(Cc2ccccc2)c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C20H19NO2/c1-2-16-14-21(13-15-9-5-3-6-10-15)19(18(16)20(22)23)17-11-7-4-8-12-17/h3-12,14H,2,13H2,1H3,(H,22,23)
InChIKeyVPOJMIRTKRXAHV-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.46
Rot. Bonds5

About 1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid

1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid (PubChem CID 68665396) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid
PubChem CID68665396
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid
SMILESCCc1cn(Cc2ccccc2)c(-c2ccccc2)c1C(=O)O
InChIInChI=1S/C20H19NO2/c1-2-16-14-21(13-15-9-5-3-6-10-15)19(18(16)20(22)23)17-11-7-4-8-12-17/h3-12,14H,2,13H2,1H3,(H,22,23)
InChIKeyVPOJMIRTKRXAHV-UHFFFAOYSA-N
XLogP4.46
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzyl-5-ethylimidazole-4-carboxylic acid
CID 130117883
1-benzyl-4-ethyl-2-formyl-5-(4-methoxyphenyl)pyrrole-3-carboxylic acid
CID 87677904
1-benzyl-3-ethyl-2-methylpyrrole
CID 135021751
1-benzyl-2-propylpyrrole-3-carboxylic acid
CID 84755817
1-benzyl-3-ethyl-4,5,6,7-tetrahydroindole
CID 15438946
1-benzyl-4-ethyl-2-formyl-5-(4-nitrophenyl)pyrrole-3-carboxylic acid
CID 87679347
ethyl 1-benzyl-3,4-diphenylpyrrole-2-carboxylate
CID 10915918
1-benzyl-4-ethyl-2-methylimidazole
CID 156528930
1-benzyl-4-methyl-3-(4-methylphenyl)pyrrole-2-carboxylic acid
CID 67147752
methyl 1-benzyl-4-hexyl-2-methylpyrrole-3-carboxylate
CID 102252868
4-amino-1-[(4-chlorophenyl)methyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 162039743
2-(1-benzylindol-3-yl)-N-methylacetamide
CID 13010553

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid (CID 68665396) is 1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid is CCc1cn(Cc2ccccc2)c(-c2ccccc2)c1C(=O)O.
What is the InChIKey of 1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid?
The InChIKey is VPOJMIRTKRXAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-2-16-14-21(13-15-9-5-3-6-10-15)19(18(16)20(22)23)17-11-7-4-8-12-17/h3-12,14H,2,13H2,1H3,(H,22,23).
What are the key properties of 1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid?
1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-ethyl-2-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 68665396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).