2-[3-({[2-(dimethylamino)-1-phenylethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

• ChemBase ID: 865822
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: n1(c(c(c2c1cccc2)CNC(CN(C)C)c1ccccc1)C)CC(=O)N
• Canonical SMILES: CN(CC(c1ccccc1)NCc1c(C)n(c2c1cccc2)CC(=O)N)C
• InChI: InChI=1S/C22H28N4O/c1-16-19(18-11-7-8-12-21(18)26(16)15-22(23)27)13-24-20(14-25(2)3)17-9-5-4-6-10-17/h4-12,20,24H,13-15H2,1-3H3,(H2,23,27)
• InChIKey: ICUKYZBZAOOHKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({[2-(dimethylamino)-1-phenylethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide
• IUPAC Traditional name: 2-[3-({[2-(dimethylamino)-1-phenylethyl]amino}methyl)-2-methylindol-1-yl]acetamide
• Synonyms: 2-[3-({[2-(dimethylamino)-1-phenylethyl]amino}methyl)-2-methyl-1H-indol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.127474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6375255
• LogD (pH = 7.4): 0.816944
• Log P: 2.5275195
• Molar Refractivity: 110.6476 cm^3
• Polarizability: 44.105755 Å^3
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.49
• LOG S: -3.98
• Polar Surface Area: 63.29 Å^2
• Rotatable Bonds: 8