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

• ChemBase ID: 419238
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: n1(cc(c2c1cccc2)CNCc1cc2c(OCO2)cc1)CCC(=O)N
• Canonical SMILES: NC(=O)CCn1cc(c2c1cccc2)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H21N3O3/c21-20(24)7-8-23-12-15(16-3-1-2-4-17(16)23)11-22-10-14-5-6-18-19(9-14)26-13-25-18/h1-6,9,12,22H,7-8,10-11,13H2,(H2,21,24)
• InChIKey: IUDMCUMLYBFLDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.593998
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.94927377
• LogD (pH = 7.4): 0.4874595
• Log P: 2.1097927
• Molar Refractivity: 98.2749 cm^3
• Polarizability: 39.527596 Å^3
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.59
• LOG S: -3.12
• Polar Surface Area: 78.51 Å^2
• Rotatable Bonds: 7