2-(dimethylamino)-1-(2-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 180807
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: c1(c([nH]c2c1cccc2)C)C(=O)CN(C)C
• Canonical SMILES: CN(CC(=O)c1c(C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C13H16N2O/c1-9-13(12(16)8-15(2)3)10-6-4-5-7-11(10)14-9/h4-7,14H,8H2,1-3H3
• InChIKey: HTPWNCFSBKSYEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-1-(2-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-(dimethylamino)-1-(2-methyl-1H-indol-3-yl)ethanone

Database IDs

• PubChem SID: 164236717
• PubChem CID: 804946

CALCULATED PROPERTIES

• Acid pKa: 13.447878
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.27230072
• LogD (pH = 7.4): 1.5923704
• Log P: 1.7207152
• Molar Refractivity: 66.126 cm^3
• Polarizability: 26.295 Å^3
• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds