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

• ChemBase ID: 183259
• Molecular Formular: C15H18N3NaO6S2
• Molecular Mass: 423.43969
• Monoisotopic Mass: 423.05347159
• SMILES: S(=O)(=O)(SCC(=O)NCC(=O)NCCc1c2c([nH]c1)ccc(c2)OC)[O-].[Na+]
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)CNC(=O)CSS(=O)(=O)[O-])c[nH]2.[Na+]
• InChI: InChI=1S/C15H19N3O6S2.Na/c1-24-11-2-3-13-12(6-11)10(7-17-13)4-5-16-14(19)8-18-15(20)9-25-26(21,22)23;/h2-3,6-7,17H,4-5,8-9H2,1H3,(H,16,19)(H,18,20)(H,21,22,23);/q;+1/p-1
• InChIKey: FXRSBHWDKSYENQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239169
• PubChem CID: 23664323

CALCULATED PROPERTIES

• Acid pKa: -1.5642257
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.653027
• LogD (pH = 7.4): -2.653042
• Log P: -0.2766371
• Molar Refractivity: 96.099 cm^3
• Polarizability: 39.208668 Å^3
• Polar Surface Area: 140.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+
• Classification: Derivatives & analogs of Natural Compounds