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

• ChemBase ID: 171621
• Molecular Formular: C17H24N4O3S
• Molecular Mass: 364.46246
• Monoisotopic Mass: 364.15691165
• SMILES: c1c(cc2c(c1)n(cc2C1CCN(CC1)C)N=O)CCS(=O)(=O)NC
• Canonical SMILES: O=Nn1cc(c2c1ccc(c2)CCS(=O)(=O)NC)C1CCN(CC1)C
• InChI: InChI=1S/C17H24N4O3S/c1-18-25(23,24)10-7-13-3-4-17-15(11-13)16(12-21(17)19-22)14-5-8-20(2)9-6-14/h3-4,11-12,14,18H,5-10H2,1-2H3
• InChIKey: PJYPKUNIMYGSTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-(1-methylpiperidin-4-yl)-1-nitroso-1H-indol-5-yl]ethane-1-sulfonamide
• IUPAC Traditional name: N-methyl-2-[3-(1-methylpiperidin-4-yl)-1-nitrosoindol-5-yl]ethanesulfonamide
• Synonyms: N-Methyl-3-(1-methyl-4-piperidinyl)-1-nitroso-1H-indole-5-ethanesulfonamide; N-(Indole)nitroso Naratriptan

Database IDs

• CAS Number: 1216880-64-6
• PubChem SID: 164227531
• PubChem CID: 46781958

CALCULATED PROPERTIES

• Acid pKa: 11.541806
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7988405
• LogD (pH = 7.4): -0.18766059
• Log P: 1.3819841
• Molar Refractivity: 99.3187 cm^3
• Polarizability: 39.150543 Å^3
• Polar Surface Area: 83.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - I627150

Naratriptan derivative.