2-chloro-1-(7-methyl-1H-indol-3-yl)ethan-1-one

• ChemBase ID: 36078
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c1c(c2c(cc1)c(c[nH]2)C(=O)CCl)C
• Canonical SMILES: Cc1cccc2c1[nH]cc2C(=O)CCl
• InChI: InChI=1S/C11H10ClNO/c1-7-3-2-4-8-9(10(14)5-12)6-13-11(7)8/h2-4,6,13H,5H2,1H3
• InChIKey: RCLLOTWLINZTOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(7-methyl-1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(7-methyl-1H-indol-3-yl)ethanone
• Synonyms: 2-Chloro-1-(7-methyl-1H-indol-3-yl)ethanone

Database IDs

• MDL Number: MFCD10035456
• PubChem SID: 160999385
• PubChem CID: 15729283

CALCULATED PROPERTIES

• Acid pKa: 13.483678
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6804206
• LogD (pH = 7.4): 2.6804202
• Log P: 2.6804206
• Molar Refractivity: 57.3417 cm^3
• Polarizability: 22.853342 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false