1-(1-acetyl-1H-indol-3-yl)-2-aminoethane-1-sulfonic acid

• ChemBase ID: 182025
• Molecular Formular: C12H14N2O4S
• Molecular Mass: 282.31556
• Monoisotopic Mass: 282.06742794
• SMILES: c1(cn(c2c1cccc2)C(=O)C)C(S(=O)(=O)O)CN
• Canonical SMILES: NCC(S(=O)(=O)O)c1cn(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C12H14N2O4S/c1-8(15)14-7-10(12(6-13)19(16,17)18)9-4-2-3-5-11(9)14/h2-5,7,12H,6,13H2,1H3,(H,16,17,18)
• InChIKey: HGOICRCNDTXGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-acetyl-1H-indol-3-yl)-2-aminoethane-1-sulfonic acid
• IUPAC Traditional name: 1-(1-acetylindol-3-yl)-2-aminoethanesulfonic acid

Database IDs

• PubChem SID: 164237935
• PubChem CID: 5094424

CALCULATED PROPERTIES

• Acid pKa: -1.2051771
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2600235
• LogD (pH = 7.4): -1.2858081
• Log P: -1.2596971
• Molar Refractivity: 69.3685 cm^3
• Polarizability: 29.100758 Å^3
• Polar Surface Area: 102.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds