2-chloro-1-(6-methoxy-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 16084
• Molecular Formular: C11H10ClNO2
• Molecular Mass: 223.6556
• Monoisotopic Mass: 223.04000625
• SMILES: c1(c[nH]c2c1ccc(c2)OC)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c[nH]c2c1ccc(c2)OC
• InChI: InChI=1S/C11H10ClNO2/c1-15-7-2-3-8-9(11(14)5-12)6-13-10(8)4-7/h2-4,6,13H,5H2,1H3
• InChIKey: KCKIWBIWXRTIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(6-methoxy-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(6-methoxy-1H-indol-3-yl)ethanone
• Synonyms: 2-Chloro-1-(6-methoxy-1H-indol-3-yl)-ethanone; 2-chloro-1-(6-methoxy-1H-indol-3-yl)ethanone

Database IDs

• MDL Number: MFCD03848047
• PubChem SID: 160979391
• PubChem CID: 907128

CALCULATED PROPERTIES

• Acid pKa: 13.102813
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.009328
• LogD (pH = 7.4): 2.009327
• Log P: 2.009328
• Molar Refractivity: 58.7637 cm^3
• Polarizability: 23.60394 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

Product Information

• Classification: Derivatives & analogs of Natural Compounds