3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid

C14H15NO2 — CID 707478

IUPAC3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)[nH]2)cc1
InChIInChI=1S/C14H15NO2/c1-10-2-4-11(5-3-10)13-8-6-12(15-13)7-9-14(16)17/h2-6,8,15H,7,9H2,1H3,(H,16,17)
InChIKeyWZGDOFSPJPDKIO-UHFFFAOYSA-N
MW229.28 g/mol
LogP3.01
Rot. Bonds4

About 3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid

3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid (PubChem CID 707478) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid
PubChem CID707478
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid
SMILESCc1ccc(-c2ccc(CCC(=O)O)[nH]2)cc1
InChIInChI=1S/C14H15NO2/c1-10-2-4-11(5-3-10)13-8-6-12(15-13)7-9-14(16)17/h2-6,8,15H,7,9H2,1H3,(H,16,17)
InChIKeyWZGDOFSPJPDKIO-UHFFFAOYSA-N
XLogP3.01
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid (CID 707478) is 3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid is Cc1ccc(-c2ccc(CCC(=O)O)[nH]2)cc1.
What is the InChIKey of 3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid?
The InChIKey is WZGDOFSPJPDKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO2/c1-10-2-4-11(5-3-10)13-8-6-12(15-13)7-9-14(16)17/h2-6,8,15H,7,9H2,1H3,(H,16,17).
What are the key properties of 3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid?
3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid has a molecular weight of 229.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 707478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).