1-benzyl-2-propylpyrrole-3-carboxylic acid

C15H17NO2 — CID 84755817

IUPAC1-benzyl-2-propylpyrrole-3-carboxylic acid
SMILESCCCc1c(C(=O)O)ccn1Cc1ccccc1
InChIInChI=1S/C15H17NO2/c1-2-6-14-13(15(17)18)9-10-16(14)11-12-7-4-3-5-8-12/h3-5,7-10H,2,6,11H2,1H3,(H,17,18)
InChIKeyRBOCSOGHRQKBRX-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.19
Rot. Bonds5

About 1-benzyl-2-propylpyrrole-3-carboxylic acid

1-benzyl-2-propylpyrrole-3-carboxylic acid (PubChem CID 84755817) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 1-benzyl-2-propylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-2-propylpyrrole-3-carboxylic acid
PubChem CID84755817
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name1-benzyl-2-propylpyrrole-3-carboxylic acid
SMILESCCCc1c(C(=O)O)ccn1Cc1ccccc1
InChIInChI=1S/C15H17NO2/c1-2-6-14-13(15(17)18)9-10-16(14)11-12-7-4-3-5-8-12/h3-5,7-10H,2,6,11H2,1H3,(H,17,18)
InChIKeyRBOCSOGHRQKBRX-UHFFFAOYSA-N
XLogP3.19
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-phenylethyl)-1-propylpyrrole-3-carboxylic acid
CID 84756196
1-(2-anilino-2-oxoethyl)-2-propylpyrrole-3-carboxylic acid
CID 84755807
2-ethyl-1-[(4-fluorophenyl)methyl]pyrrole-3-carboxylic acid
CID 84618057
1-amino-2-propylpyrrole-3-carboxylic acid
CID 68572057
1-(2-amino-2-oxoethyl)-2-benzylpyrrole-3-carboxylic acid
CID 84756160
2-ethyl-1-pentylpyrrole-3-carboxylic acid
CID 84618050
2-(phenoxymethyl)-1-propylpyrrole-3-carboxylic acid
CID 84756223
2-(7-amino-7-oxoheptyl)-1-benzyl-N-phenylpyrrole-3-carboxamide
CID 123215323
1-(carboxymethyl)-2-ethylpyrrole-3-carboxylic acid
CID 84755749
1-[(4-methylphenyl)methyl]-2-pentan-3-ylpyrrole-3-carboxylic acid
CID 84755993
1-benzyl-3-ethyl-2-methylpyrrole
CID 135021751
2-[4-[(4-methyl-2-oxo-3-propanoyl-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740461

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-propylpyrrole-3-carboxylic acid?
The IUPAC name of 1-benzyl-2-propylpyrrole-3-carboxylic acid (CID 84755817) is 1-benzyl-2-propylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-2-propylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-benzyl-2-propylpyrrole-3-carboxylic acid is CCCc1c(C(=O)O)ccn1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-propylpyrrole-3-carboxylic acid?
The InChIKey is RBOCSOGHRQKBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-2-6-14-13(15(17)18)9-10-16(14)11-12-7-4-3-5-8-12/h3-5,7-10H,2,6,11H2,1H3,(H,17,18).
What are the key properties of 1-benzyl-2-propylpyrrole-3-carboxylic acid?
1-benzyl-2-propylpyrrole-3-carboxylic acid has a molecular weight of 243.31 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-propylpyrrole-3-carboxylic acid is sourced from PubChem (CID 84755817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).