1-[1-(2-aminoethyl)-1H-indol-3-yl]ethan-1-one

• ChemBase ID: 121051
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: c1(cn(c2c1cccc2)CCN)C(=O)C
• Canonical SMILES: NCCn1cc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C12H14N2O/c1-9(15)11-8-14(7-6-13)12-5-3-2-4-10(11)12/h2-5,8H,6-7,13H2,1H3
• InChIKey: HBKKGMWOGUTFDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-aminoethyl)-1H-indol-3-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(2-aminoethyl)indol-3-yl]ethanone
• Synonyms: 1-(1-(2-aminoethyl)-1H-indol-3-yl)ethanone

Database IDs

• PubChem SID: 162215404
• PubChem CID: 60176266

CALCULATED PROPERTIES

• Acid pKa: 15.72263
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.9309244
• LogD (pH = 7.4): -0.98675704
• Log P: 1.0563476
• Molar Refractivity: 60.3938 cm^3
• Polarizability: 24.446482 Å^3
• Polar Surface Area: 48.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true