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

• ChemBase ID: 125495
• Molecular Formular: C18H19BrN2O
• Molecular Mass: 359.26026
• Monoisotopic Mass: 358.06807524
• SMILES: c1cc(Br)ccc1CNCCc1c[nH]c2ccc(cc12)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNCc1ccc(cc1)Br)c[nH]2
• InChI: InChI=1S/C18H19BrN2O/c1-22-16-6-7-18-17(10-16)14(12-21-18)8-9-20-11-13-2-4-15(19)5-3-13/h2-7,10,12,20-21H,8-9,11H2,1H3
• InChIKey: XHLOUFPZLUULGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-bromophenyl)methyl][2-(5-methoxy-1H-indol-3-yl)ethyl]amine
• IUPAC Traditional name: 5-MeO-NBpBrT
• Synonyms: 5-MeO-NBpBrT

Database IDs

• PubChem SID: 162219845
• PubChem CID: 5124753
• CHEMBL: 57427
• Chemspider ID: 4299315
• Wikipedia Title: 5-MeO-NBpBrT

CALCULATED PROPERTIES

• Acid pKa: 17.443869
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0384576
• LogD (pH = 7.4): 1.7811223
• Log P: 4.2545724
• Molar Refractivity: 93.8461 cm^3
• Polarizability: 37.25634 Å^3
• Polar Surface Area: 37.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true