2-(furan-2-yl)-2-(1H-indol-3-yl)ethan-1-amine; acetic acid

• ChemBase ID: 23908
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c1(c2c([nH]c1)cccc2)C(c1ccco1)CN.O=C(O)C
• Canonical SMILES: CC(=O)O.NCC(c1c[nH]c2c1cccc2)c1ccco1
• InChI: InChI=1S/C14H14N2O.C2H4O2/c15-8-11(14-6-3-7-17-14)12-9-16-13-5-2-1-4-10(12)13;1-2(3)4/h1-7,9,11,16H,8,15H2;1H3,(H,3,4)
• InChIKey: VFVKIGUQIDGHEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-2-(1H-indol-3-yl)ethan-1-amine; acetic acid
• IUPAC Traditional name: 2-(furan-2-yl)-2-(1H-indol-3-yl)ethanamine; acetic acid
• Synonyms: 2-Furan-2-yl-2-(1H-indol-3-yl)-ethylamine acetate

Database IDs

• MDL Number: MFCD09997538
• PubChem SID: 160987215
• PubChem CID: 24746779

CALCULATED PROPERTIES

• Acid pKa: 16.1703
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.0426751
• LogD (pH = 7.4): -0.0049043507
• Log P: 1.9311101
• Molar Refractivity: 67.3856 cm^3
• Polarizability: 27.166656 Å^3
• Polar Surface Area: 54.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false