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

• ChemBase ID: 59007
• Molecular Formular: C13H14ClNO2
• Molecular Mass: 251.70876
• Monoisotopic Mass: 251.07130637
• SMILES: c1(ccc2n(c(c(c2c1)C(=O)CCl)C)C)OC
• Canonical SMILES: ClCC(=O)c1c(C)n(c2c1cc(OC)cc2)C
• InChI: InChI=1S/C13H14ClNO2/c1-8-13(12(16)7-14)10-6-9(17-3)4-5-11(10)15(8)2/h4-6H,7H2,1-3H3
• InChIKey: JUHGHKOLGPSYIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00443623
• PubChem SID: 162063770
• PubChem CID: 947691

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.4325652
• Log P: 2.4325652
• Molar Refractivity: 68.8101 cm^3
• Polarizability: 27.126451 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.27755
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4325652

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false