2-methyl-3-[pyrrolidin-1-yl(thiophen-2-yl)methyl]-1H-indole

• ChemBase ID: 247833
• Molecular Formular: C18H20N2S
• Molecular Mass: 296.4298
• Monoisotopic Mass: 296.13471965
• SMILES: c1(c([nH]c2c1cccc2)C)C(c1sccc1)N1CCCC1
• Canonical SMILES: Cc1[nH]c2c(c1C(c1cccs1)N1CCCC1)cccc2
• InChI: InChI=1S/C18H20N2S/c1-13-17(14-7-2-3-8-15(14)19-13)18(16-9-6-12-21-16)20-10-4-5-11-20/h2-3,6-9,12,18-19H,4-5,10-11H2,1H3
• InChIKey: HZWJUXDWSPHPHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[pyrrolidin-1-yl(thiophen-2-yl)methyl]-1H-indole
• IUPAC Traditional name: 2-methyl-3-[pyrrolidin-1-yl(thiophen-2-yl)methyl]-1H-indole
• Synonyms: 2-methyl-3-[pyrrolidin-1-yl(thiophen-2-yl)methyl]-1H-indole

Database IDs

• PubChem SID: 164303743
• PubChem CID: 4127443

CALCULATED PROPERTIES

• Acid pKa: 16.07557
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.87432843
• LogD (pH = 7.4): 1.9179977
• Log P: 4.315885
• Molar Refractivity: 89.5506 cm^3
• Polarizability: 35.59656 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.043

Product Information

• Purity: 95%