methyl(2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}propan-2-yl)amine

• ChemBase ID: 166201
• Molecular Formular: C17H25N3O2S
• Molecular Mass: 335.4643
• Monoisotopic Mass: 335.16674806
• SMILES: c1c(cc2c(c1)[nH]cc2C(NC)(C)C)CS(=O)(=O)N1CCCC1
• Canonical SMILES: CNC(c1c[nH]c2c1cc(cc2)CS(=O)(=O)N1CCCC1)(C)C
• InChI: InChI=1S/C17H25N3O2S/c1-17(2,18-3)15-11-19-16-7-6-13(10-14(15)16)12-23(21,22)20-8-4-5-9-20/h6-7,10-11,18-19H,4-5,8-9,12H2,1-3H3
• InChIKey: JTKLUEVZWJJXNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl(2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}propan-2-yl)amine
• IUPAC Traditional name: methyl(2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}propan-2-yl)amine
• Synonyms: 1-[[[3-[1-Methyl-1-(methylamino)ethyl]-1H-indol-5-yl]methyl]sulfonyl]pyrrolidine; N-Methyl-2-[5-[(pyrrolidin-1-ylsulfonyl)methyl]-1H-indol-3-yl]propan-2-amine; Almotriptan Impurity H; 3-Des[2-(Dimethylamino)ethyl]-3-[1-methyl-1-(methylamino)ethyl] Almotriptan

Database IDs

• PubChem SID: 162260334
• PubChem CID: 71315616

CALCULATED PROPERTIES

• Acid pKa: 15.86533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.6712815
• LogD (pH = 7.4): -0.9854899
• Log P: 1.5488249
• Molar Refractivity: 93.5292 cm^3
• Polarizability: 38.20549 Å^3
• Polar Surface Area: 65.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D289030

An impurity of Almotriptan (A575200).