5-(dimethylamino)-N-[2-(1H-indol-3-yl)ethyl]naphthalene-1-sulfonamide

• ChemBase ID: 133516
• Molecular Formular: C22H23N3O2S
• Molecular Mass: 393.50192
• Monoisotopic Mass: 393.15109799
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: CN(c1cccc2c1cccc2S(=O)(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C22H23N3O2S/c1-25(2)21-11-5-9-19-18(21)8-6-12-22(19)28(26,27)24-14-13-16-15-23-20-10-4-3-7-17(16)20/h3-12,15,23-24H,13-14H2,1-2H3
• InChIKey: FLXFAXABPSTODQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-N-[2-(1H-indol-3-yl)ethyl]naphthalene-1-sulfonamide
• IUPAC Traditional name: 5-(dimethylamino)-N-[2-(1H-indol-3-yl)ethyl]naphthalene-1-sulfonamide
• Synonyms: Dansyltryptamine

Database IDs

• CAS Number: 13285-17-1
• MDL Number: MFCD00070300
• PubChem SID: 162227793; 24894146
• PubChem CID: 582771

CALCULATED PROPERTIES

• Acid pKa: 9.912902
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.957608
• LogD (pH = 7.4): 4.010456
• Log P: 4.0123696
• Molar Refractivity: 114.4455 cm^3
• Polarizability: 46.470066 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C