2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(pyridin-3-ylmethyl)acetamide

• ChemBase ID: 507982
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: n1(c2c(c(c1C)CC(=O)NCc1cnccc1)C(=O)CCC2)CC1OCCC1
• Canonical SMILES: O=C(Cc1c(C)n(c2c1C(=O)CCC2)CC1CCCO1)NCc1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-15-18(11-21(27)24-13-16-5-3-9-23-12-16)22-19(7-2-8-20(22)26)25(15)14-17-6-4-10-28-17/h3,5,9,12,17H,2,4,6-8,10-11,13-14H2,1H3,(H,24,27)
• InChIKey: GMQZGAQQXGKTEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(pyridin-3-ylmethyl)acetamide
• IUPAC Traditional name: 2-[2-methyl-4-oxo-1-(oxolan-2-ylmethyl)-6,7-dihydro-5H-indol-3-yl]-N-(pyridin-3-ylmethyl)acetamide
• Synonyms: 2-[2-methyl-4-oxo-1-(tetrahydro-2-furanylmethyl)-4,5,6,7-tetrahydro-1H-indol-3-yl]-N-(3-pyridinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.191859
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4556723
• LogD (pH = 7.4): 1.5271976
• Log P: 1.5282112
• Molar Refractivity: 107.9003 cm^3
• Polarizability: 41.011097 Å^3
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.16
• LOG S: -4.83
• Polar Surface Area: 73.22 Å^2
• Rotatable Bonds: 6