2-amino-1-(1H-indol-3-yl)ethan-1-one

• ChemBase ID: 306615
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1(c[nH]c2c1cccc2)C(=O)CN
• Canonical SMILES: NCC(=O)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C10H10N2O/c11-5-10(13)8-6-12-9-4-2-1-3-7(8)9/h1-4,6,12H,5,11H2
• InChIKey: RBEUYOPWLNUISU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 87084-40-0
• MDL Number: MFCD03425074

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0413746
• LogD (pH = 7.4): 0.4682781
• Log P: 0.70552546
• Molar Refractivity: 50.907 cm^3
• Polarizability: 20.837154 Å^3
• Polar Surface Area: 58.88 Å^2