3-[(dimethylamino)methyl]-1H-indole-6-carboxylic acid

• ChemBase ID: 119886
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c1(c2c([nH]c1)cc(C(=O)O)cc2)CN(C)C
• Canonical SMILES: CN(Cc1c[nH]c2c1ccc(c2)C(=O)O)C
• InChI: InChI=1S/C12H14N2O2/c1-14(2)7-9-6-13-11-5-8(12(15)16)3-4-10(9)11/h3-6,13H,7H2,1-2H3,(H,15,16)
• InChIKey: YUUZDLXRKQNHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1H-indole-6-carboxylic acid
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1H-indole-6-carboxylic acid
• Synonyms: 3-((dimethylamino)methyl)-1H-indole-6-carboxylic acid

Database IDs

• PubChem SID: 162108195
• PubChem CID: 17967057

CALCULATED PROPERTIES

• Acid pKa: 3.8320413
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0665996
• LogD (pH = 7.4): -1.0637879
• Log P: -1.0610516
• Molar Refractivity: 62.9434 cm^3
• Polarizability: 24.913048 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds