5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate

C49H52N4O9 — CID 159551392

IUPAC5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)CCc2ccccc2)[nH]1.CCOC(=O)c1ccc(Cc2ccccc2)[nH]1.CCOC(=O)c1ccc[nH]1.O=C(O)c1ccc(Cc2ccccc2)[nH]1
InChIInChI=1S/C16H17NO3.C14H15NO2.C12H11NO2.C7H9NO2/c1-2-20-16(19)14-10-9-13(17-14)15(18)11-8-12-6-4-3-5-7-12;1-2-17-14(16)13-9-8-12(15-13)10-11-6-4-3-5-7-11;14-12(15)11-7-6-10(13-11)8-9-4-2-1-3-5-9;1-2-10-7(9)6-4-3-5-8-6/h3-7,9-10,17H,2,8,11H2,1H3;3-9,15H,2,10H2,1H3;1-7,13H,8H2,(H,14,15);3-5,8H,2H2,1H3
InChIKeyMFKZYPUIYUOUPH-UHFFFAOYSA-N
MW840.97 g/mol
LogP9.28
Rot. Bonds15

About 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate

5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate (PubChem CID 159551392) has the molecular formula C49H52N4O9 and a molecular weight of 840.97 g/mol. Its IUPAC name is 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate
PubChem CID159551392
Molecular FormulaC49H52N4O9
Molecular Weight840.97 g/mol
Exact Mass840.37
IUPAC Name5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1ccc(C(=O)CCc2ccccc2)[nH]1.CCOC(=O)c1ccc(Cc2ccccc2)[nH]1.CCOC(=O)c1ccc[nH]1.O=C(O)c1ccc(Cc2ccccc2)[nH]1
InChIInChI=1S/C16H17NO3.C14H15NO2.C12H11NO2.C7H9NO2/c1-2-20-16(19)14-10-9-13(17-14)15(18)11-8-12-6-4-3-5-7-12;1-2-17-14(16)13-9-8-12(15-13)10-11-6-4-3-5-7-11;14-12(15)11-7-6-10(13-11)8-9-4-2-1-3-5-9;1-2-10-7(9)6-4-3-5-8-6/h3-7,9-10,17H,2,8,11H2,1H3;3-9,15H,2,10H2,1H3;1-7,13H,8H2,(H,14,15);3-5,8H,2H2,1H3
InChIKeyMFKZYPUIYUOUPH-UHFFFAOYSA-N
XLogP9.28
TPSA196.43 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.97
LogP ≤ 59.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate?
The IUPAC name of 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate (CID 159551392) is 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate.
What is the SMILES notation for 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate?
The canonical SMILES for 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate is CCOC(=O)c1ccc(C(=O)CCc2ccccc2)[nH]1.CCOC(=O)c1ccc(Cc2ccccc2)[nH]1.CCOC(=O)c1ccc[nH]1.O=C(O)c1ccc(Cc2ccccc2)[nH]1.
What is the InChIKey of 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate?
The InChIKey is MFKZYPUIYUOUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3.C14H15NO2.C12H11NO2.C7H9NO2/c1-2-20-16(19)14-10-9-13(17-14)15(18)11-8-12-6-4-3-5-7-12;1-2-17-14(16)13-9-8-12(15-13)10-11-6-4-3-5-7-11;14-12(15)11-7-6-10(13-11)8-9-4-2-1-3-5-9;1-2-10-7(9)6-4-3-5-8-6/h3-7,9-10,17H,2,8,11H2,1H3;3-9,15H,2,10H2,1H3;1-7,13H,8H2,(H,14,15);3-5,8H,2H2,1H3.
What are the key properties of 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate?
5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate has a molecular weight of 840.97 g/mol, XLogP of 9.28, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-1H-pyrrole-2-carboxylic acid;ethyl 5-benzyl-1H-pyrrole-2-carboxylate;ethyl 5-(3-phenylpropanoyl)-1H-pyrrole-2-carboxylate;ethyl 1H-pyrrole-2-carboxylate is sourced from PubChem (CID 159551392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).