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

• ChemBase ID: 474588
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: n1(c(c(c2c1cccc2)CNCCCc1c(O)cccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCCCc1ccccc1O
• InChI: InChI=1S/C21H25N3O2/c1-15-18(13-23-12-6-8-16-7-2-5-11-20(16)25)17-9-3-4-10-19(17)24(15)14-21(22)26/h2-5,7,9-11,23,25H,6,8,12-14H2,1H3,(H2,22,26)
• InChIKey: YAMCKYRHGBGATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.536731
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.3440064
• LogD (pH = 7.4): 0.2982207
• Log P: 2.3504715
• Molar Refractivity: 104.2952 cm^3
• Polarizability: 41.227234 Å^3
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.82
• LOG S: -3.59
• Polar Surface Area: 80.28 Å^2
• Rotatable Bonds: 8