potassium 2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 259788
• Molecular Formular: C17H17KN2O2
• Molecular Mass: 320.42738
• Monoisotopic Mass: 320.09270947
• SMILES: n1(C(Cc2c[nH]c3c2cccc3)C(=O)[O-])c(ccc1C)C.[K+]
• Canonical SMILES: [O-]C(=O)C(n1c(C)ccc1C)Cc1c[nH]c2c1cccc2.[K+]
• InChI: InChI=1S/C17H18N2O2.K/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);/q;+1/p-1
• InChIKey: JXRWLLHEMUNMQO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: potassium 2-(2,5-dimethylpyrrol-1-yl)-3-(1H-indol-3-yl)propanoate
• Synonyms: potassium 2-(2,5-dimethyl-1H-pyrrol-1-yl)-3-(1H-indol-3-yl)propanoate

Database IDs

• MDL Number: MFCD12197035
• PubChem SID: 164315698
• PubChem CID: 45791453

CALCULATED PROPERTIES

• Acid pKa: 4.567934
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4987679
• LogD (pH = 7.4): 0.72450286
• Log P: 3.4777646
• Molar Refractivity: 93.134 cm^3
• Polarizability: 32.29579 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.483

Product Information

• Purity: 95%