{[5-(1H-indol-5-yl)-2-methoxyphenyl]methyl}(methyl)amine

• ChemBase ID: 570494
• Molecular Formular: C17H18N2O
• Molecular Mass: 266.33762
• Monoisotopic Mass: 266.14191321
• SMILES: c1(cc(c2cc3c([nH]cc3)cc2)ccc1OC)CNC
• Canonical SMILES: CNCc1cc(ccc1OC)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C17H18N2O/c1-18-11-15-10-13(4-6-17(15)20-2)12-3-5-16-14(9-12)7-8-19-16/h3-10,18-19H,11H2,1-2H3
• InChIKey: SPDLSIHBSAXAPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(1H-indol-5-yl)-2-methoxyphenyl]methyl}(methyl)amine
• IUPAC Traditional name: {[5-(1H-indol-5-yl)-2-methoxyphenyl]methyl}(methyl)amine
• Synonyms: 1-[5-(1H-indol-5-yl)-2-methoxyphenyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.422304
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.03350001
• LogD (pH = 7.4): 1.4166845
• Log P: 3.1199107
• Molar Refractivity: 81.9919 cm^3
• Polarizability: 34.38777 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.02
• LOG S: -2.71
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 4