2-{3-[(diethylamino)methyl]-1H-indol-1-yl}acetic acid

• ChemBase ID: 31456
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: n1(cc(c2c1cccc2)CN(CC)CC)CC(=O)O
• Canonical SMILES: CCN(Cc1cn(c2c1cccc2)CC(=O)O)CC
• InChI: InChI=1S/C15H20N2O2/c1-3-16(4-2)9-12-10-17(11-15(18)19)14-8-6-5-7-13(12)14/h5-8,10H,3-4,9,11H2,1-2H3,(H,18,19)
• InChIKey: XIJNLLZHJZHOEX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(diethylamino)methyl]-1H-indol-1-yl}acetic acid
• IUPAC Traditional name: {3-[(diethylamino)methyl]indol-1-yl}acetic acid
• Synonyms: (3-Diethylaminomethyl-indol-1-yl)-acetic acid

Database IDs

• MDL Number: MFCD07402413
• PubChem SID: 160994763
• PubChem CID: 6499095

CALCULATED PROPERTIES

• Acid pKa: 4.338516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.32529837
• LogD (pH = 7.4): -0.30310795
• Log P: -0.30272004
• Molar Refractivity: 76.1657 cm^3
• Polarizability: 30.469221 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false