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

• ChemBase ID: 31056
• Molecular Formular: C13H14ClNO
• Molecular Mass: 235.70936
• Monoisotopic Mass: 235.07639175
• SMILES: c1(c(n(c2c1ccc(c2)C)C)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c(C)n(c2c1ccc(c2)C)C
• InChI: InChI=1S/C13H14ClNO/c1-8-4-5-10-11(6-8)15(3)9(2)13(10)12(16)7-14/h4-6H,7H2,1-3H3
• InChIKey: OMQZVNZNAUJTEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03848180
• PubChem SID: 160994363
• PubChem CID: 935993

CALCULATED PROPERTIES

• Acid pKa: 15.13661
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.103658
• LogD (pH = 7.4): 3.103658
• Log P: 3.103658
• Molar Refractivity: 67.3881 cm^3
• Polarizability: 26.377552 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false