(3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1H,2H,3H,3aH,4H,9H,9aH-benzo[f]isoindole

• ChemBase ID: 128115
• Molecular Formular: C19H20ClN
• Molecular Mass: 297.8218
• Monoisotopic Mass: 297.12842733
• SMILES: Clc1ccc2c(c1)[C@@H](c1ccccc1)[C@H]1[C@@H](C2)CN(C1)C
• Canonical SMILES: CN1C[C@H]2[C@@H](C1)[C@H](c1ccccc1)c1c(C2)ccc(c1)Cl
• InChI: InChI=1S/C19H20ClN/c1-21-11-15-9-14-7-8-16(20)10-17(14)19(18(15)12-21)13-5-3-2-4-6-13/h2-8,10,15,18-19H,9,11-12H2,1H3/t15-,18+,19+/m0/s1
• InChIKey: ZHKXDUQRKZQCQV-KFKAGJAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,4R,9aR)-6-chloro-2-methyl-4-phenyl-1H,2H,3H,3aH,4H,9H,9aH-benzo[f]isoindole
• IUPAC Traditional name: losindole
• Synonyms: Losindole

Database IDs

• CAS Number: 69175-77-5
• PubChem SID: 162222429
• PubChem CID: 3045392
• Chemspider ID: 2308134
• Unique Ingredient Identifier: IX8TM6153H
• Wikipedia Title: Losindole

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.0744314
• LogD (pH = 7.4): 1.9849123
• Log P: 4.53428
• Molar Refractivity: 89.2547 cm^3
• Polarizability: 34.609245 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled