3-[(dimethylamino)methyl]-1H-indole-4-carboxylic acid

• ChemBase ID: 123097
• Molecular Formular: C12H14N2O2
• Molecular Mass: 218.25176
• Monoisotopic Mass: 218.1055277
• SMILES: c1(c2c(C(=O)O)cccc2[nH]c1)CN(C)C
• Canonical SMILES: CN(Cc1c[nH]c2c1c(ccc2)C(=O)O)C
• InChI: InChI=1S/C12H14N2O2/c1-14(2)7-8-6-13-10-5-3-4-9(11(8)10)12(15)16/h3-6,13H,7H2,1-2H3,(H,15,16)
• InChIKey: LYVWFUWRAYFFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(dimethylamino)methyl]-1H-indole-4-carboxylic acid
• IUPAC Traditional name: 3-[(dimethylamino)methyl]-1H-indole-4-carboxylic acid
• Synonyms: 3-((dimethylamino)methyl)-1H-indole-4-carboxylic acid

Database IDs

• PubChem SID: 162217450
• PubChem CID: 22014775

CALCULATED PROPERTIES

• Acid pKa: 3.3024225
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0618011
• LogD (pH = 7.4): -1.0646733
• Log P: -1.0603862
• Molar Refractivity: 62.9434 cm^3
• Polarizability: 24.91539 Å^3
• Polar Surface Area: 56.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true