1-[2-(dimethylamino)ethyl]-1H-indole-3-carboxylic acid

• ChemBase ID: 263723
• Molecular Formular: C13H16N2O2
• Molecular Mass: 232.27834
• Monoisotopic Mass: 232.12117776
• SMILES: c1(cn(c2c1cccc2)CCN(C)C)C(=O)O
• Canonical SMILES: CN(CCn1cc(c2c1cccc2)C(=O)O)C
• InChI: InChI=1S/C13H16N2O2/c1-14(2)7-8-15-9-11(13(16)17)10-5-3-4-6-12(10)15/h3-6,9H,7-8H2,1-2H3,(H,16,17)
• InChIKey: WNNDRPCHXLHBSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(dimethylamino)ethyl]-1H-indole-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(dimethylamino)ethyl]indole-3-carboxylic acid
• Synonyms: 1-[2-(dimethylamino)ethyl]-1H-indole-3-carboxylic acid

Database IDs

• MDL Number: MFCD11155415
• PubChem SID: 164319633
• PubChem CID: 15290294

CALCULATED PROPERTIES

• Acid pKa: 3.3493001
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.76114845
• LogD (pH = 7.4): -0.76334035
• Log P: -0.7595451
• Molar Refractivity: 67.3165 cm^3
• Polarizability: 26.684109 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.36

Product Information

• Purity: 95%