2-chloro-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]acetamide

• ChemBase ID: 260631
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: N1(c2c(CC1)cccc2)CCNC(=O)CCl
• Canonical SMILES: ClCC(=O)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C12H15ClN2O/c13-9-12(16)14-6-8-15-7-5-10-3-1-2-4-11(10)15/h1-4H,5-9H2,(H,14,16)
• InChIKey: ASFHHDDCCDCZQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-(2,3-dihydroindol-1-yl)ethyl]acetamide
• Synonyms: 2-chloro-N-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]acetamide

Database IDs

• MDL Number: MFCD18785434
• PubChem SID: 164316541
• PubChem CID: 52908106

CALCULATED PROPERTIES

• Acid pKa: 13.450062
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6730492
• LogD (pH = 7.4): 1.6802913
• Log P: 1.6803848
• Molar Refractivity: 65.943 cm^3
• Polarizability: 24.75049 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.284

Product Information

• Purity: 95%