5-bromo-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole

• ChemBase ID: 162989
• Molecular Formular: C14H17BrN2
• Molecular Mass: 293.20218
• Monoisotopic Mass: 292.05751055
• SMILES: c1(ccc2c(c1)c(c[nH]2)C[C@H]1CCCN1C)Br
• Canonical SMILES: CN1CCC[C@@H]1Cc1c[nH]c2c1cc(Br)cc2
• InChI: InChI=1S/C14H17BrN2/c1-17-6-2-3-12(17)7-10-9-16-14-5-4-11(15)8-13(10)14/h4-5,8-9,12,16H,2-3,6-7H2,1H3/t12-/m1/s1
• InChIKey: JCXOJXALBTZEFE-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole
• IUPAC Traditional name: 5-bromo-3-{[(2R)-1-methylpyrrolidin-2-yl]methyl}-1H-indole
• Synonyms: 5-Bromo-3-[[(2R)-1-methyl-2-pyrrolidinyl]methyl]-1H-indole; R-5-Bromo-3-(N-methylpyrrolidin-2-ylmethyl)-1H-indole

Database IDs

• CAS Number: 143322-57-0
• PubChem SID: 162257124
• PubChem CID: 11185464

CALCULATED PROPERTIES

• Acid pKa: 17.042646
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.11404209
• LogD (pH = 7.4): 1.259792
• Log P: 3.536383
• Molar Refractivity: 75.2762 cm^3
• Polarizability: 29.94953 Å^3
• Polar Surface Area: 19.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethanol; Ethyl Acetate; Methanol
• Apperance: Light Brown Solid