2-(2H-1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)ethan-1-amine

• ChemBase ID: 122113
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: c1(c[nH]c2c1cccc2)C(c1cc2c(OCO2)cc1)CN
• Canonical SMILES: NCC(c1c[nH]c2c1cccc2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H16N2O2/c18-8-13(11-5-6-16-17(7-11)21-10-20-16)14-9-19-15-4-2-1-3-12(14)15/h1-7,9,13,19H,8,10,18H2
• InChIKey: BDWOJIBKVAHWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)ethan-1-amine
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)ethanamine
• Synonyms: 2-(benzo[d][1,3]dioxol-5-yl)-2-(1H-indol-3-yl)ethanamine

Database IDs

• PubChem SID: 162216466
• PubChem CID: 4736917

CALCULATED PROPERTIES

• Acid pKa: 16.605366
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.39294934
• LogD (pH = 7.4): 0.41954464
• Log P: 2.6084478
• Molar Refractivity: 80.7064 cm^3
• Polarizability: 32.748165 Å^3
• Polar Surface Area: 60.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true