2-[3-[4-(1H-pyrrol-2-yl)phenyl]propanoylamino]benzoic acid

C20H18N2O3 — CID 24741306

IUPAC2-[3-[4-(1H-pyrrol-2-yl)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(-c2ccc[nH]2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C20H18N2O3/c23-19(22-18-5-2-1-4-16(18)20(24)25)12-9-14-7-10-15(11-8-14)17-6-3-13-21-17/h1-8,10-11,13,21H,9,12H2,(H,22,23)(H,24,25)
InChIKeyLOXIIFXEHPKKJK-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.95
Rot. Bonds6

About 2-[3-[4-(1H-pyrrol-2-yl)phenyl]propanoylamino]benzoic acid

2-[3-[4-(1H-pyrrol-2-yl)phenyl]propanoylamino]benzoic acid (PubChem CID 24741306) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-[3-[4-(1H-pyrrol-2-yl)phenyl]propanoylamino]benzoic acid.

Molecular Properties

Compound Name2-[3-[4-(1H-pyrrol-2-yl)phenyl]propanoylamino]benzoic acid
PubChem CID24741306
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-[3-[4-(1H-pyrrol-2-yl)phenyl]propanoylamino]benzoic acid
SMILESO=C(CCc1ccc(-c2ccc[nH]2)cc1)Nc1ccccc1C(=O)O
InChIInChI=1S/C20H18N2O3/c23-19(22-18-5-2-1-4-16(18)20(24)25)12-9-14-7-10-15(11-8-14)17-6-3-13-21-17/h1-8,10-11,13,21H,9,12H2,(H,22,23)(H,24,25)
InChIKeyLOXIIFXEHPKKJK-UHFFFAOYSA-N
XLogP3.95
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1H-pyrrol-2-yl)phenyl]propanoylamino]benzoic acid?
The IUPAC name of 2-[3-[4-(1H-pyrrol-2-yl)phenyl]propanoylamino]benzoic acid (CID 24741306) is 2-[3-[4-(1H-pyrrol-2-yl)phenyl]propanoylamino]benzoic acid.
What is the SMILES notation for 2-[3-[4-(1H-pyrrol-2-yl)phenyl]propanoylamino]benzoic acid?
The canonical SMILES for 2-[3-[4-(1H-pyrrol-2-yl)phenyl]propanoylamino]benzoic acid is O=C(CCc1ccc(-c2ccc[nH]2)cc1)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[3-[4-(1H-pyrrol-2-yl)phenyl]propanoylamino]benzoic acid?
The InChIKey is LOXIIFXEHPKKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c23-19(22-18-5-2-1-4-16(18)20(24)25)12-9-14-7-10-15(11-8-14)17-6-3-13-21-17/h1-8,10-11,13,21H,9,12H2,(H,22,23)(H,24,25).
What are the key properties of 2-[3-[4-(1H-pyrrol-2-yl)phenyl]propanoylamino]benzoic acid?
2-[3-[4-(1H-pyrrol-2-yl)phenyl]propanoylamino]benzoic acid has a molecular weight of 334.38 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1H-pyrrol-2-yl)phenyl]propanoylamino]benzoic acid is sourced from PubChem (CID 24741306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).