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

• ChemBase ID: 24212
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: c12c(n(c(c1CN(C)C)C)CC(=O)O)cccc2.O=C(O)C
• Canonical SMILES: CN(Cc1c(C)n(c2c1cccc2)CC(=O)O)C.CC(=O)O
• InChI: InChI=1S/C14H18N2O2.C2H4O2/c1-10-12(8-15(2)3)11-6-4-5-7-13(11)16(10)9-14(17)18;1-2(3)4/h4-7H,8-9H2,1-3H3,(H,17,18);1H3,(H,3,4)
• InChIKey: JDYYTXAVRAJRDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997697
• PubChem SID: 160987519
• PubChem CID: 46736016

CALCULATED PROPERTIES

• Acid pKa: 4.3105297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8361355
• LogD (pH = 7.4): -0.8188348
• Log P: -0.8162986
• Molar Refractivity: 71.8182 cm^3
• Polarizability: 28.542698 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false