1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(1H-indol-3-yl)ethan-1-one

• ChemBase ID: 413448
• Molecular Formular: C19H22N2O
• Molecular Mass: 294.39078
• Monoisotopic Mass: 294.17321333
• SMILES: N1(C(=O)Cc2c[nH]c3c2cccc3)C[C@H]2[C@@H](C1)CC=C(C2)C
• Canonical SMILES: CC1=CC[C@H]2[C@@H](C1)CN(C2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H22N2O/c1-13-6-7-14-11-21(12-16(14)8-13)19(22)9-15-10-20-18-5-3-2-4-17(15)18/h2-6,10,14,16,20H,7-9,11-12H2,1H3/t14-,16+/m1/s1
• InChIKey: NCTLCZPYQALLLI-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aR,7aS)-5-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-(1H-indol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-(1H-indol-3-yl)ethanone
• Synonyms: 3-{2-[(3aR*,7aS*)-5-methyl-1,3,3a,4,7,7a-hexahydro-2H-isoindol-2-yl]-2-oxoethyl}-1H-indole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.057808
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.7927597
• LogD (pH = 7.4): 2.7927597
• Log P: 2.79276
• Molar Refractivity: 89.3503 cm^3
• Polarizability: 35.344044 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 36.1 Å^2
• Rotatable Bonds: 2
• H Acceptors: 1
• H Donor: 1
• Log P: 3.66
• LOG S: -4.47