4-(2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}propyl)-2-methoxyphenol

• ChemBase ID: 689488
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(Cc1cc(c(cc1)O)OC)C)C)C
• Canonical SMILES: COc1cc(ccc1O)CC(NCc1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C21H26N2O2/c1-13(9-16-6-8-20(24)21(11-16)25-4)22-12-17-5-7-19-18(10-17)14(2)15(3)23-19/h5-8,10-11,13,22-24H,9,12H2,1-4H3
• InChIKey: ZULLUKANCNLRJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}propyl)-2-methoxyphenol
• IUPAC Traditional name: 4-(2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}propyl)-2-methoxyphenol
• Synonyms: 4-(2-{[(2,3-dimethyl-1H-indol-5-yl)methyl]amino}propyl)-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.44066
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.0976685
• LogD (pH = 7.4): 1.8650727
• Log P: 3.8380985
• Molar Refractivity: 102.8139 cm^3
• Polarizability: 40.63891 Å^3
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.04
• LOG S: -3.86
• Polar Surface Area: 57.28 Å^2
• Rotatable Bonds: 5