3-{3-[(diethylamino)methyl]-1H-indol-1-yl}propanoic acid; acetic acid

• ChemBase ID: 24139
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: c12c(n(cc1CN(CC)CC)CCC(=O)O)cccc2.O=C(O)C
• Canonical SMILES: CC(=O)O.CCN(Cc1cn(c2c1cccc2)CCC(=O)O)CC
• InChI: InChI=1S/C16H22N2O2.C2H4O2/c1-3-17(4-2)11-13-12-18(10-9-16(19)20)15-8-6-5-7-14(13)15;1-2(3)4/h5-8,12H,3-4,9-11H2,1-2H3,(H,19,20);1H3,(H,3,4)
• InChIKey: JWUVEHJHDXCKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(diethylamino)methyl]-1H-indol-1-yl}propanoic acid; acetic acid
• IUPAC Traditional name: 3-{3-[(diethylamino)methyl]indol-1-yl}propanoic acid; acetic acid
• Synonyms: 3-(3-Diethylaminomethyl-indol-1-yl)-propionic acid acetate

Database IDs

• MDL Number: MFCD09997671
• PubChem SID: 160987446
• PubChem CID: 46735993

CALCULATED PROPERTIES

• Acid pKa: 4.287158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.08581505
• LogD (pH = 7.4): -0.0661715
• Log P: -0.065728284
• Molar Refractivity: 80.8651 cm^3
• Polarizability: 32.315247 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false