1'-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 431500
• Molecular Formular: C23H21N3O3
• Molecular Mass: 387.43114
• Monoisotopic Mass: 387.15829155
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c3cccc4)CC2)cc(n2cccc2)ccc1O
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)C(=O)c1cc(ccc1O)n1cccc1)cccc2
• InChI: InChI=1S/C23H21N3O3/c27-20-8-7-16(25-11-3-4-12-25)15-17(20)21(28)26-13-9-23(10-14-26)18-5-1-2-6-19(18)24-22(23)29/h1-8,11-12,15,27H,9-10,13-14H2,(H,24,29)
• InChIKey: MSDICNAOQDJJFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-[2-hydroxy-5-(pyrrol-1-yl)benzoyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-[2-hydroxy-5-(1H-pyrrol-1-yl)benzoyl]spiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.257621
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.803101
• LogD (pH = 7.4): 3.7972264
• Log P: 3.8031766
• Molar Refractivity: 121.8603 cm^3
• Polarizability: 42.121586 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.93
• LOG S: -3.95
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 2