2-[1-benzyl-3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-N-methylethane-1-sulfonamide

• ChemBase ID: 173952
• Molecular Formular: C24H29N3O2S
• Molecular Mass: 423.57096
• Monoisotopic Mass: 423.19804818
• SMILES: c1cc(cc2c1n(cc2C1=CCN(CC1)C)Cc1ccccc1)CCS(=O)(=O)NC
• Canonical SMILES: CNS(=O)(=O)CCc1ccc2c(c1)c(cn2Cc1ccccc1)C1=CCN(CC1)C
• InChI: InChI=1S/C24H29N3O2S/c1-25-30(28,29)15-12-19-8-9-24-22(16-19)23(21-10-13-26(2)14-11-21)18-27(24)17-20-6-4-3-5-7-20/h3-10,16,18,25H,11-15,17H2,1-2H3
• InChIKey: UILVSZGMQVBENV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-benzyl-3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]-N-methylethane-1-sulfonamide
• IUPAC Traditional name: 2-[1-benzyl-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)indol-5-yl]-N-methylethanesulfonamide
• Synonyms: 2-[1-Benzyl-3-(1-methyl-1,2,3,6-tetrahydropyridin-4-yl)-1H-indol-5-yl]ethanesulfonic Acid Methylamide; N-Methyl-1-(phenylmethyl)-3-(1,2,3,6-tetrahydro-1-methyl-4-pyridinyl)-1H-indole-5-ethanesulfonamide

Database IDs

• CAS Number: 894351-86-1
• PubChem SID: 164229862
• PubChem CID: 29983971

CALCULATED PROPERTIES

• Acid pKa: 11.545047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3535054
• LogD (pH = 7.4): 2.0931382
• Log P: 3.2778354
• Molar Refractivity: 124.4625 cm^3
• Polarizability: 49.431316 Å^3
• Polar Surface Area: 54.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - M320605

Intermediate for the preparation of Naratriptan.