2-(3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide

• ChemBase ID: 408045
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: n1(c(c(c2c1cccc2)CNCc1cc2c(OCO2)cc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N3O3/c1-13-16(15-4-2-3-5-17(15)23(13)11-20(21)24)10-22-9-14-6-7-18-19(8-14)26-12-25-18/h2-8,22H,9-12H2,1H3,(H2,21,24)
• InChIKey: BXOKWDNQLGXFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide
• IUPAC Traditional name: 2-(3-{[(2H-1,3-benzodioxol-5-ylmethyl)amino]methyl}-2-methylindol-1-yl)acetamide
• Synonyms: 2-(3-{[(1,3-benzodioxol-5-ylmethyl)amino]methyl}-2-methyl-1H-indol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.147774
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99921775
• LogD (pH = 7.4): 0.4143634
• Log P: 2.0723412
• Molar Refractivity: 98.7252 cm^3
• Polarizability: 39.446842 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.79
• LOG S: -3.29
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 6