2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}(2H4)ethan-1-amine

• ChemBase ID: 167218
• Molecular Formular: C15H21N3O2S
• Molecular Mass: 307.41114
• Monoisotopic Mass: 307.13544793
• SMILES: c1c(cc2c(c1)[nH]cc2CCN)CS(=O)(=O)N1CCCC1
• Canonical SMILES: NCCc1c[nH]c2c1cc(cc2)CS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C15H21N3O2S/c16-6-5-13-10-17-15-4-3-12(9-14(13)15)11-21(19,20)18-7-1-2-8-18/h3-4,9-10,17H,1-2,5-8,11,16H2
• InChIKey: XLDLLAFWGVDYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}(^2H₄)ethan-1-amine
• IUPAC Traditional name: 2-{5-[(pyrrolidine-1-sulfonyl)methyl]-1H-indol-3-yl}(^2H₄)ethanamine
• Synonyms: 1-[[3-(2-Aminoethyl)-5-indolyl]methanesulfonyl]pyrrolidine-d4; 1-[[[3-(2-Aminoethyl)-1H-indol-5-yl]methyl]sulfonyl]pyrrolidine-d4; 5-[(1-Pyrrolidinylsulfonyl)methyl]-1H-indole-3-ethanamine-d4; Didesmethyl Almotriptan-d4

Database IDs

• CAS Number: 1346604-75-8
• PubChem SID: 162261351
• PubChem CID: 71316016

CALCULATED PROPERTIES

• Acid pKa: 17.14135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.298801
• LogD (pH = 7.4): -1.5481519
• Log P: 0.7077541
• Molar Refractivity: 84.4526 cm^3
• Polarizability: 34.521656 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D440832

Labelled Almotriptan metabolite.