[2-(1H-indol-3-yl)ethyl][(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase ID: 11273
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: [nH]1cc(c2c1cccc2)CCNCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CNCCc2c[nH]c3c2cccc3)cc(c1OC)OC
• InChI: InChI=1S/C20H24N2O3/c1-23-18-10-14(11-19(24-2)20(18)25-3)12-21-9-8-15-13-22-17-7-5-4-6-16(15)17/h4-7,10-11,13,21-22H,8-9,12H2,1-3H3
• InChIKey: RNFBXOBIDNOBJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(1H-indol-3-yl)ethyl][(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC Traditional name: [2-(1H-indol-3-yl)ethyl][(3,4,5-trimethoxyphenyl)methyl]amine
• Synonyms: [2-(1H-Indol-3-yl)-ethyl]-(3,4,5-trimethoxy-benzyl)-amine

Database IDs

• MDL Number: MFCD01135470
• PubChem SID: 160974580
• PubChem CID: 2063786

CALCULATED PROPERTIES

• Acid pKa: 17.167559
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.022037368
• LogD (pH = 7.4): 0.9512705
• Log P: 3.1704772
• Molar Refractivity: 99.1497 cm^3
• Polarizability: 39.673523 Å^3
• Polar Surface Area: 55.51 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false