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

• ChemBase ID: 231575
• Molecular Formular: C12H12ClNO
• Molecular Mass: 221.68278
• Monoisotopic Mass: 221.06074169
• SMILES: c1(c[nH]c2c1cccc2CC)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1c[nH]c2c1cccc2CC
• InChI: InChI=1S/C12H12ClNO/c1-2-8-4-3-5-9-10(11(15)6-13)7-14-12(8)9/h3-5,7,14H,2,6H2,1H3
• InChIKey: NZRAUEOTKUVXJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03984487
• PubChem SID: 164287485
• PubChem CID: 3406543

CALCULATED PROPERTIES

• Acid pKa: 13.425987
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1249893
• LogD (pH = 7.4): 3.1249888
• Log P: 3.1249893
• Molar Refractivity: 61.9427 cm^3
• Polarizability: 24.696642 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 3.12

Product Information

• Purity: 95%