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

• ChemBase ID: 48697
• Molecular Formular: C13H11ClN2
• Molecular Mass: 230.69284
• Monoisotopic Mass: 230.06107604
• SMILES: N1(c2nc(Cl)ccc2)c2c(CC1)cccc2
• Canonical SMILES: Clc1cccc(n1)N1CCc2c1cccc2
• InChI: InChI=1S/C13H11ClN2/c14-12-6-3-7-13(15-12)16-9-8-10-4-1-2-5-11(10)16/h1-7H,8-9H2
• InChIKey: BLRVCCLFVLQHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561968
• PubChem SID: 162053460
• PubChem CID: 53408195

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.877719
• LogD (pH = 7.4): 3.8777428
• Log P: 3.877743
• Molar Refractivity: 66.7732 cm^3
• Polarizability: 24.961292 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false