2-chloro-1-(5-methoxy-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 16083
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: c1(c2c([nH]c1)ccc(c2)OC)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c[nH]c2c1cc(OC)cc2
• InChI: InChI=1S/C11H10ClNO2/c1-15-7-2-3-10-8(4-7)9(6-13-10)11(14)5-12/h2-4,6,13H,5H2,1H3
• InChIKey: QBFUNASXZRQFBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(5-methoxy-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(5-methoxy-1H-indol-3-yl)ethanone
• Synonyms: 2-chloro-1-(5-methoxy-1H-indol-3-yl)ethanone; 2-Chloro-1-(5-methoxy-1H-indol-3-yl)-ethanone

Database IDs

• MDL Number: MFCD03289190
• PubChem SID: 160979390
• PubChem CID: 931413

CALCULATED PROPERTIES

• Acid pKa: 13.426328
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.009328
• LogD (pH = 7.4): 2.0093274
• Log P: 2.009328
• Molar Refractivity: 58.7637 cm^3
• Polarizability: 23.604206 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false