sodium [(2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}ethyl)sulfanyl]sulfonate

• ChemBase ID: 185066
• Molecular Formular: C14H17N2NaO5S2
• Molecular Mass: 380.41495
• Monoisotopic Mass: 380.04765794
• SMILES: S(=O)(=O)([O-])SCCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC.[Na+]
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CCSS(=O)(=O)[O-])c[nH]2.[Na+]
• InChI: InChI=1S/C14H18N2O5S2.Na/c1-21-11-2-3-13-12(8-11)10(9-16-13)4-6-15-14(17)5-7-22-23(18,19)20;/h2-3,8-9,16H,4-7H2,1H3,(H,15,17)(H,18,19,20);/q;+1/p-1
• InChIKey: AYHPKMTVRIIDCW-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [(2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}ethyl)sulfanyl]sulfonate
• IUPAC Traditional name: sodium (2-{[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamoyl}ethyl)sulfanylsulfonate

Database IDs

• PubChem SID: 164240976
• PubChem CID: 23704768

CALCULATED PROPERTIES

• Acid pKa: -1.0050013
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2590725
• LogD (pH = 7.4): -1.2590913
• Log P: -0.12916261
• Molar Refractivity: 88.0505 cm^3
• Polarizability: 36.10304 Å^3
• Polar Surface Area: 111.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Rare Derivatives of Natural Compounds