1'-[(3-methyl-1H-indol-2-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 431887
• Molecular Formular: C22H23N3O
• Molecular Mass: 345.43752
• Monoisotopic Mass: 345.18411237
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: Cc1c(CN2CCC3(CC2)C(=O)Nc2c3cccc2)[nH]c2c1cccc2
• InChI: InChI=1S/C22H23N3O/c1-15-16-6-2-4-8-18(16)23-20(15)14-25-12-10-22(11-13-25)17-7-3-5-9-19(17)24-21(22)26/h2-9,23H,10-14H2,1H3,(H,24,26)
• InChIKey: CJBBYRBULMQOMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[(3-methyl-1H-indol-2-yl)methyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-[(3-methyl-1H-indol-2-yl)methyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-[(3-methyl-1H-indol-2-yl)methyl]spiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236258
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.53908956
• LogD (pH = 7.4): 2.1873202
• Log P: 3.6708121
• Molar Refractivity: 105.8031 cm^3
• Polarizability: 41.094685 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.31
• LOG S: -4.55
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 2