N-[2-(5-methoxy-1H-indol-3-yl)ethyl]methanesulfonamide

• ChemBase ID: 181394
• Molecular Formular: C12H16N2O3S
• Molecular Mass: 268.33204
• Monoisotopic Mass: 268.08816338
• SMILES: S(=O)(=O)(NCCc1c2c([nH]c1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(CCNS(=O)(=O)C)c[nH]2
• InChI: InChI=1S/C12H16N2O3S/c1-17-10-3-4-12-11(7-10)9(8-13-12)5-6-14-18(2,15)16/h3-4,7-8,13-14H,5-6H2,1-2H3
• InChIKey: YUZGTTZTAFTMPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]methanesulfonamide
• IUPAC Traditional name: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]methanesulfonamide

Database IDs

• PubChem SID: 164237304
• PubChem CID: 594973

CALCULATED PROPERTIES

• Acid pKa: 11.765202
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6426514
• LogD (pH = 7.4): 0.642635
• Log P: 0.6426516
• Molar Refractivity: 69.8809 cm^3
• Polarizability: 28.876291 Å^3
• Polar Surface Area: 71.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds