4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzene-1-sulfonamide

• ChemBase ID: 202842
• Molecular Formular: C17H19N3O3S
• Molecular Mass: 345.41606
• Monoisotopic Mass: 345.11471248
• SMILES: S(=O)(=O)(c1ccc(N)cc1)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNS(=O)(=O)c1ccc(cc1)N)c[nH]2
• InChI: InChI=1S/C17H19N3O3S/c1-23-14-4-7-17-16(10-14)12(11-19-17)8-9-20-24(21,22)15-5-2-13(18)3-6-15/h2-7,10-11,19-20H,8-9,18H2,1H3
• InChIKey: WPIILTPYKOWHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]benzenesulfonamide

Database IDs

• PubChem SID: 164258752
• PubChem CID: 699104

CALCULATED PROPERTIES

• Acid pKa: 10.936822
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9279202
• LogD (pH = 7.4): 1.9281359
• Log P: 1.9282517
• Molar Refractivity: 94.7303 cm^3
• Polarizability: 37.72993 Å^3
• Polar Surface Area: 97.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds