1-(1H-indol-3-yl)-2-(morpholin-4-yl)ethane-1,2-dione

• ChemBase ID: 59014
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: c1ccc2[nH]cc(c2c1)C(=O)C(=O)N1CCOCC1
• Canonical SMILES: O=C(C(=O)c1c[nH]c2c1cccc2)N1CCOCC1
• InChI: InChI=1S/C14H14N2O3/c17-13(14(18)16-5-7-19-8-6-16)11-9-15-12-4-2-1-3-10(11)12/h1-4,9,15H,5-8H2
• InChIKey: LMNYZFUEOJRQSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indol-3-yl)-2-(morpholin-4-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-(1H-indol-3-yl)-2-(morpholin-4-yl)ethane-1,2-dione
• Synonyms: 1-(1H-Indol-3-yl)-2-morpholin-4-yl-2-oxoethanone

Database IDs

• MDL Number: MFCD00424980
• PubChem SID: 162063777
• PubChem CID: 1712511

CALCULATED PROPERTIES

• Acid pKa: 12.30488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0111585
• LogD (pH = 7.4): 1.0111533
• Log P: 1.0111586
• Molar Refractivity: 70.0323 cm^3
• Polarizability: 27.806517 Å^3
• Polar Surface Area: 62.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false