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

• ChemBase ID: 18569
• Molecular Formular: C11H10ClNO
• Molecular Mass: 207.6562
• Monoisotopic Mass: 207.04509163
• SMILES: c1(c([nH]c2c1cccc2)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C11H10ClNO/c1-7-11(10(14)6-12)8-4-2-3-5-9(8)13-7/h2-5,13H,6H2,1H3
• InChIKey: GEACTTPEMXZJFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 38693-08-2
• MDL Number: MFCD00464024
• PubChem SID: 160981876
• PubChem CID: 723221

CALCULATED PROPERTIES

• Acid pKa: 13.431039
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3665605
• LogD (pH = 7.4): 2.3665602
• Log P: 2.3665605
• Molar Refractivity: 57.4502 cm^3
• Polarizability: 22.851612 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 2.591

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%