1-(6-chloropyrazin-2-yl)-2,3-dihydro-1H-indole

• ChemBase ID: 48422
• Molecular Formular: C12H10ClN3
• Molecular Mass: 231.6809
• Monoisotopic Mass: 231.05632502
• SMILES: N1(c2nc(Cl)cnc2)c2c(CC1)cccc2
• Canonical SMILES: Clc1cncc(n1)N1CCc2c1cccc2
• InChI: InChI=1S/C12H10ClN3/c13-11-7-14-8-12(15-11)16-6-5-9-3-1-2-4-10(9)16/h1-4,7-8H,5-6H2
• InChIKey: YKPZAKYRTAWOBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyrazin-2-yl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-(6-chloropyrazin-2-yl)-2,3-dihydroindole
• Synonyms: 1-(6-Chloro-2-pyrazinyl)indoline

Database IDs

• MDL Number: MFCD13561866
• PubChem SID: 162053185
• PubChem CID: 53408187

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6600695
• LogD (pH = 7.4): 2.6600707
• Log P: 2.6600707
• Molar Refractivity: 64.6163 cm^3
• Polarizability: 24.090004 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false