2-(4-methoxyphenyl)-3-oxo-3H-indol-1-ium-1-olate

• ChemBase ID: 202704
• Molecular Formular: C15H11NO3
• Molecular Mass: 253.25274
• Monoisotopic Mass: 253.07389322
• SMILES: [N+]1(=C(C(=O)c2c1cccc2)c1ccc(cc1)OC)[O-]
• Canonical SMILES: COc1ccc(cc1)C1=[N+]([O-])c2c(C1=O)cccc2
• InChI: InChI=1S/C15H11NO3/c1-19-11-8-6-10(7-9-11)14-15(17)12-4-2-3-5-13(12)16(14)18/h2-9H,1H3
• InChIKey: ZPCJCVQIWZJBSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-3-oxo-3H-indol-1-ium-1-olate
• IUPAC Traditional name: 2-(4-methoxyphenyl)-3-oxoindol-1-ium-1-olate

Database IDs

• PubChem SID: 164258614
• PubChem CID: 255448

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.691346
• LogD (pH = 7.4): 2.691346
• Log P: 2.691346
• Molar Refractivity: 81.0672 cm^3
• Polarizability: 26.68179 Å^3
• Polar Surface Area: 55.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds