(6R,10bS)-6-[4-(methylsulfanyl)phenyl]-1H,2H,3H,5H,6H,10bH-pyrrolo[2,1-a]isoquinoline

• ChemBase ID: 128222
• Molecular Formular: C19H21NS
• Molecular Mass: 295.44174
• Monoisotopic Mass: 295.13947068
• SMILES: S(c1ccc(cc1)[C@@H]1c2c(cccc2)[C@H]2N(CCC2)C1)C
• Canonical SMILES: CSc1ccc(cc1)[C@H]1CN2CCC[C@H]2c2c1cccc2
• InChI: InChI=1S/C19H21NS/c1-21-15-10-8-14(9-11-15)18-13-20-12-4-7-19(20)17-6-3-2-5-16(17)18/h2-3,5-6,8-11,18-19H,4,7,12-13H2,1H3/t18-,19+/m1/s1
• InChIKey: YVKDUIAAPBKHMJ-MOPGFXCFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6R,10bS)-6-[4-(methylsulfanyl)phenyl]-1H,2H,3H,5H,6H,10bH-pyrrolo[2,1-a]isoquinoline
• IUPAC Traditional name: (6R,10bS)-6-[4-(methylsulfanyl)phenyl]-1H,2H,3H,5H,6H,10bH-pyrrolo[2,1-a]isoquinoline
• Synonyms: trans-McN-5652; McN5652

Database IDs

• CAS Number: 96795-89-0
• PubChem SID: 162222531
• PubChem CID: 6336338
• CHEMBL: 361259
• Chemspider ID: 4891622
• Wikipedia Title: McN5652

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0607743
• LogD (pH = 7.4): 1.6259114
• Log P: 4.5470896
• Molar Refractivity: 92.447 cm^3
• Polarizability: 35.913906 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true