2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 12689
• Molecular Formular: C17H18N2O2
• Molecular Mass: 282.33702
• Monoisotopic Mass: 282.13682783
• SMILES: c1cc(n(c1C)C(C(=O)O)Cc1c2c([nH]c1)cccc2)C
• Canonical SMILES: OC(=O)C(n1c(C)ccc1C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H18N2O2/c1-11-7-8-12(2)19(11)16(17(20)21)9-13-10-18-15-6-4-3-5-14(13)15/h3-8,10,16,18H,9H2,1-2H3,(H,20,21)
• InChIKey: FFVXPJBRPKYVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoic acid
• Synonyms: 2-(2,5-Dimethyl-pyrrol-1-yl)-3-(1H-indol-3-yl)-propionic acid

Database IDs

• MDL Number: MFCD02311369
• PubChem SID: 160975996
• PubChem CID: 3127687

CALCULATED PROPERTIES

• Acid pKa: 4.567934
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4987679
• LogD (pH = 7.4): 0.72450286
• Log P: 3.4777646
• Molar Refractivity: 82.2969 cm^3
• Polarizability: 32.402225 Å^3
• Polar Surface Area: 58.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false