dimethyl[2-(2,4,6-tribromo-1,7-dimethoxy-1H-indol-3-yl)ethyl]amine

• ChemBase ID: 126686
• Molecular Formular: C14H17Br3N2O2
• Molecular Mass: 485.00898
• Monoisotopic Mass: 481.88401379
• SMILES: CN(C)CCc1c2c(c(OC)c(Br)cc2Br)n(OC)c1Br
• Canonical SMILES: COc1c(Br)cc(c2c1n(OC)c(c2CCN(C)C)Br)Br
• InChI: InChI=1S/C14H17Br3N2O2/c1-18(2)6-5-8-11-9(15)7-10(16)13(20-3)12(11)19(21-4)14(8)17/h7H,5-6H2,1-4H3
• InChIKey: KPTXBOJWIDAMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl[2-(2,4,6-tribromo-1,7-dimethoxy-1H-indol-3-yl)ethyl]amine
• IUPAC Traditional name: dimethyl[2-(2,4,6-tribromo-1,7-dimethoxyindol-3-yl)ethyl]amine
• Synonyms: Convolutindole A

Database IDs

• CAS Number: 443356-86-3
• PubChem SID: 162221016
• PubChem CID: 5324072
• Chemspider ID: 4481610
• Wikipedia Title: Convolutindole_A

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5554382
• LogD (pH = 7.4): 2.0259297
• Log P: 3.8566635
• Molar Refractivity: 97.2134 cm^3
• Polarizability: 38.057064 Å^3
• Polar Surface Area: 26.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 61.5-62.5 °C