1-{2-[(3aR,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindol-2-yl]-2-oxoethyl}-1H-indole-3-carboxamide

• ChemBase ID: 706446
• Molecular Formular: C19H21N3O2
• Molecular Mass: 323.38894
• Monoisotopic Mass: 323.16337693
• SMILES: c1(cn(c2c1cccc2)CC(=O)N1C[C@H]2[C@@H](C1)CC=CC2)C(=O)N
• Canonical SMILES: O=C(N1C[C@@H]2[C@H](C1)CC=CC2)Cn1cc(c2c1cccc2)C(=O)N
• InChI: InChI=1S/C19H21N3O2/c20-19(24)16-11-21(17-8-4-3-7-15(16)17)12-18(23)22-9-13-5-1-2-6-14(13)10-22/h1-4,7-8,11,13-14H,5-6,9-10,12H2,(H2,20,24)/t13-,14+
• InChIKey: RVMBLZHDXRMMKB-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.713106
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4639497
• LogD (pH = 7.4): 1.4639499
• Log P: 1.4639499
• Molar Refractivity: 93.8204 cm^3
• Polarizability: 36.295483 Å^3
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.2
• LOG S: -3.44
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 3