1-(5-bromopyridin-2-yl)-2,3-dihydro-1H-indole

• ChemBase ID: 48668
• Molecular Formular: C13H11BrN2
• Molecular Mass: 275.14384
• Monoisotopic Mass: 274.01056036
• SMILES: N1(c2ncc(cc2)Br)c2c(CC1)cccc2
• Canonical SMILES: Brc1ccc(nc1)N1CCc2c1cccc2
• InChI: InChI=1S/C13H11BrN2/c14-11-5-6-13(15-9-11)16-8-7-10-3-1-2-4-12(10)16/h1-6,9H,7-8H2
• InChIKey: YIZRSWBFBKCFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-bromopyridin-2-yl)-2,3-dihydro-1H-indole
• IUPAC Traditional name: 1-(5-bromopyridin-2-yl)-2,3-dihydroindole
• Synonyms: 1-(5-Bromo-2-pyridinyl)indoline

Database IDs

• MDL Number: MFCD13561947
• PubChem SID: 162053431
• PubChem CID: 53408172

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8188686
• LogD (pH = 7.4): 3.8222308
• Log P: 3.822274
• Molar Refractivity: 68.5299 cm^3
• Polarizability: 25.753864 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