{2-[1-(benzenesulfonyl)-5-methoxy-1H-indol-3-yl]ethyl}dimethylamine

• ChemBase ID: 128466
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: COc1cc2c(CCN(C)C)cn(c2cc1)S(=O)(=O)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C19H22N2O3S/c1-20(2)12-11-15-14-21(19-10-9-16(24-3)13-18(15)19)25(22,23)17-7-5-4-6-8-17/h4-10,13-14H,11-12H2,1-3H3
• InChIKey: AIJIQCBYMBZLJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[1-(benzenesulfonyl)-5-methoxy-1H-indol-3-yl]ethyl}dimethylamine
• IUPAC Traditional name: {2-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]ethyl}dimethylamine
• Synonyms: MS-245

Database IDs

• CAS Number: ?
• PubChem SID: 162222773
• PubChem CID: 6918542
• Wikipedia Title: MS-245

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18915094
• LogD (pH = 7.4): 1.336464
• Log P: 3.0737686
• Molar Refractivity: 99.9257 cm^3
• Polarizability: 40.587566 Å^3
• Polar Surface Area: 51.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true