5-[(E)-2-(benzenesulfonyl)ethenyl]-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole

• ChemBase ID: 161139
• Molecular Formular: C22H24N2O2S
• Molecular Mass: 380.50316
• Monoisotopic Mass: 380.15584902
• SMILES: C1[C@@H](N(CC1)C)Cc1c[nH]c2c1cc(cc2)/C=C/S(=O)(=O)c1ccccc1
• Canonical SMILES: CN1CCC[C@@H]1Cc1c[nH]c2c1cc(cc2)/C=C/S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C22H24N2O2S/c1-24-12-5-6-19(24)15-18-16-23-22-10-9-17(14-21(18)22)11-13-27(25,26)20-7-3-2-4-8-20/h2-4,7-11,13-14,16,19,23H,5-6,12,15H2,1H3/b13-11+/t19-/m1/s1
• InChIKey: MJICWWOZPCLNBP-XSSIKURBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(E)-2-(benzenesulfonyl)ethenyl]-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole
• IUPAC Traditional name: 5-[(E)-2-(benzenesulfonyl)ethenyl]-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole
• Synonyms: 3-[[(2R)-1-Methyl-2-pyrrolidinyl]methyl]-5-[2-(phenylsulfonyl)ethenyl]-1H-indole; (R)-3-[(1-Methyl-2-pyrrolidinyl)methyl]-5-[2-(phenylsulfonyl)ethenyl]-1H-indole; R-5-(2-Benzenesulphonylethenyl)-3-(N-methylpyrrolidin-2-ylmethyl)-1H-indole

Database IDs

• CAS Number: 180637-89-2
• PubChem SID: 162255274
• PubChem CID: 15840036

CALCULATED PROPERTIES

• Acid pKa: 17.055262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1847292
• LogD (pH = 7.4): 2.9533226
• Log P: 3.9434257
• Molar Refractivity: 110.9621 cm^3
• Polarizability: 44.584484 Å^3
• Polar Surface Area: 53.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethanol; Ethyl Acetate; Methanol
• Apperance: Red Solid