[(2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}ethyl)sulfanyl]sulfonic acid

• ChemBase ID: 200935
• Molecular Formular: C13H18N2O4S2
• Molecular Mass: 330.42302
• Monoisotopic Mass: 330.07079907
• SMILES: S(=O)(=O)(SCCNCCc1c2c([nH]c1)ccc(c2)OC)O
• Canonical SMILES: COc1ccc2c(c1)c(CCNCCSS(=O)(=O)O)c[nH]2
• InChI: InChI=1S/C13H18N2O4S2/c1-19-11-2-3-13-12(8-11)10(9-15-13)4-5-14-6-7-20-21(16,17)18/h2-3,8-9,14-15H,4-7H2,1H3,(H,16,17,18)
• InChIKey: LWGBVCRBSRHLHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}ethyl)sulfanyl]sulfonic acid
• IUPAC Traditional name: (2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]amino}ethyl)sulfanylsulfonic acid

Database IDs

• PubChem SID: 164256845
• PubChem CID: 1805999

CALCULATED PROPERTIES

• Acid pKa: -1.2315147
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.1740024
• LogD (pH = 7.4): 0.17008798
• Log P: 0.17404854
• Molar Refractivity: 84.5041 cm^3
• Polarizability: 34.623306 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds