N-methyl-2,2-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethane-1-sulfonamide

• ChemBase ID: 162368
• Molecular Formular: C31H41N5O2S
• Molecular Mass: 547.75454
• Monoisotopic Mass: 547.29809658
• SMILES: c1(C(c2ccc3c(c2)c(c[nH]3)C2CCN(CC2)C)CS(=O)(=O)NC)ccc2c(c1)c(c[nH]2)C1CCN(CC1)C
• Canonical SMILES: CNS(=O)(=O)CC(c1ccc2c(c1)c(c[nH]2)C1CCN(CC1)C)c1ccc2c(c1)c(c[nH]2)C1CCN(CC1)C
• InChI: InChI=1S/C31H41N5O2S/c1-32-39(37,38)20-29(23-4-6-30-25(16-23)27(18-33-30)21-8-12-35(2)13-9-21)24-5-7-31-26(17-24)28(19-34-31)22-10-14-36(3)15-11-22/h4-7,16-19,21-22,29,32-34H,8-15,20H2,1-3H3
• InChIKey: QETQBFGXLWUZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2,2-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethane-1-sulfonamide
• IUPAC Traditional name: N-methyl-2,2-bis[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonamide
• Synonyms: 2,2-Bis-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]ethanesulfonic Acid Methylamide

Database IDs

• PubChem SID: 162256503
• PubChem CID: 71314099

CALCULATED PROPERTIES

• Acid pKa: 10.809706
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.036601
• LogD (pH = 7.4): -0.03541783
• Log P: 3.3467631
• Molar Refractivity: 160.626 cm^3
• Polarizability: 64.7501 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

DETAILS

Toronto Research Chemicals - B496500

Naratriptan (N378730) impurity.