2-[2-phenyl-3-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-isophosphindol-1-yl]pyridine

• ChemBase ID: 5042
• Molecular Formular: C24H21N2P
• Molecular Mass: 368.410701
• Monoisotopic Mass: 368.14423531
• SMILES: c12c(CCCC1)c(p(c2c1ncccc1)c1ccccc1)c1ncccc1
• Canonical SMILES: c1ccc(cc1)p1c(c2ccccn2)c2c(c1c1ccccn1)CCCC2
• InChI: InChI=1S/C24H21N2P/c1-2-10-18(11-3-1)27-23(21-14-6-8-16-25-21)19-12-4-5-13-20(19)24(27)22-15-7-9-17-26-22/h1-3,6-11,14-17H,4-5,12-13H2
• InChIKey: GSKNNHAAFLPYHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-phenyl-3-(pyridin-2-yl)-4,5,6,7-tetrahydro-2H-isophosphindol-1-yl]pyridine
• IUPAC Traditional name: 2-[2-phenyl-3-(pyridin-2-yl)-4,5,6,7-tetrahydroisophosphindol-1-yl]pyridine
• Synonyms: 2-(2-PHENYL-3-PYRIDIN-2-YL-4,5,6,7-TETRAHYDRO-2H-ISOPHOSPHINDOL-1-YL)PYRIDINE

Database IDs

• PubChem SID: 99443864; 160968474
• PubChem CID: 11505541

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.137988
• LogD (pH = 7.4): 5.1561656
• Log P: 5.1564
• Molar Refractivity: 110.3473 cm^3
• Polarizability: 46.69275 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

DETAILS

DrugBank - DB07393

Drug information: experimental