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

• ChemBase ID: 71769
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c1ccc2c(c1)c(c[nH]2)C(CN)c1ccccc1.O=C(O)C
• Canonical SMILES: CC(=O)O.NCC(c1c[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C16H16N2.C2H4O2/c17-10-14(12-6-2-1-3-7-12)15-11-18-16-9-5-4-8-13(15)16;1-2(3)4/h1-9,11,14,18H,10,17H2;1H3,(H,3,4)
• InChIKey: QBNCPHNWTIIETL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-indol-3-yl)-2-phenylethan-1-amine; acetic acid
• IUPAC Traditional name: 2-(1H-indol-3-yl)-2-phenylethanamine; acetic acid
• Synonyms: [2-(1H-Indol-3-yl)-2-phenylethyl]amine acetate

Database IDs

• CAS Number: 5027-78-1
• MDL Number: MFCD01567108
• PubChem SID: 162037162
• PubChem CID: 17389569

CALCULATED PROPERTIES

• Acid pKa: 16.608326
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.016337065
• LogD (pH = 7.4): 0.7944413
• Log P: 2.9852142
• Molar Refractivity: 74.9395 cm^3
• Polarizability: 30.418797 Å^3
• Polar Surface Area: 41.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT