3-{3-[(dimethylamino)methyl]-2-methyl-1H-indol-1-yl}propanoic acid

• ChemBase ID: 17787
• Molecular Formular: C15H20N2O2
• Molecular Mass: 260.3315
• Monoisotopic Mass: 260.15247789
• SMILES: c12c(n(c(c1CN(C)C)C)CCC(=O)O)cccc2
• Canonical SMILES: CN(Cc1c(C)n(c2c1cccc2)CCC(=O)O)C
• InChI: InChI=1S/C15H20N2O2/c1-11-13(10-16(2)3)12-6-4-5-7-14(12)17(11)9-8-15(18)19/h4-7H,8-10H2,1-3H3,(H,18,19)
• InChIKey: SZCHFXKEYLTIKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[(dimethylamino)methyl]-2-methyl-1H-indol-1-yl}propanoic acid
• IUPAC Traditional name: 3-{3-[(dimethylamino)methyl]-2-methylindol-1-yl}propanoic acid
• Synonyms: 3-(3-Dimethylaminomethyl-2-methyl-indol-1-yl)-propionic acid

Database IDs

• MDL Number: MFCD07186550
• PubChem SID: 160981094
• PubChem CID: 6494469

CALCULATED PROPERTIES

• Acid pKa: 4.6190567
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61819965
• LogD (pH = 7.4): -0.5795177
• Log P: -0.5774285
• Molar Refractivity: 76.5176 cm^3
• Polarizability: 30.388374 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false