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

• ChemBase ID: 48639
• Molecular Formular: C14H13BrN2
• Molecular Mass: 289.17042
• Monoisotopic Mass: 288.02621043
• SMILES: N1(c2ncc(cc2C)Br)c2c(CC1)cccc2
• Canonical SMILES: Brc1cnc(c(c1)C)N1CCc2c1cccc2
• InChI: InChI=1S/C14H13BrN2/c1-10-8-12(15)9-16-14(10)17-7-6-11-4-2-3-5-13(11)17/h2-5,8-9H,6-7H2,1H3
• InChIKey: ZKFMZXRSNKDUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561933
• PubChem SID: 162053402
• PubChem CID: 53408177

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.325771
• LogD (pH = 7.4): 4.335569
• Log P: 4.3356953
• Molar Refractivity: 73.5711 cm^3
• Polarizability: 27.510118 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