3-[2-(trimethylazaniumyl)ethyl]-1H-indol-4-yl hydrogen phosphate

• ChemBase ID: 125643
• Molecular Formular: C13H19N2O4P
• Molecular Mass: 298.274721
• Monoisotopic Mass: 298.10824373
• SMILES: C[N+](C)(C)CCc1c[nH]c2c1c(ccc2)OP(=O)(O)[O-]
• Canonical SMILES: C[N+](CCc1c[nH]c2c1c(ccc2)OP(=O)(O)[O-])(C)C
• InChI: InChI=1S/C13H19N2O4P/c1-15(2,3)8-7-10-9-14-11-5-4-6-12(13(10)11)19-20(16,17)18/h4-6,9,14H,7-8H2,1-3H3,(H-,16,17,18)
• InChIKey: OIIPFLWAQQNCHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trimethylazaniumyl)ethyl]-1H-indol-4-yl hydrogen phosphate
• IUPAC Traditional name: aeruginascin
• Synonyms: Aeruginascin

Database IDs

• CAS Number: 114264-95-8
• PubChem SID: 162219993
• PubChem CID: 60208479
• Chemspider ID: 26233970
• Wikipedia Title: Aeruginascin

CALCULATED PROPERTIES

• Acid pKa: 1.7630016
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8191577
• LogD (pH = 7.4): -1.5432962
• Log P: -2.8177013
• Molar Refractivity: 88.0879 cm^3
• Polarizability: 30.86154 Å^3
• Polar Surface Area: 85.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true