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443356-86-3 molecular structure
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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 and InChIs

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

Cite this record

CBID:126686 http://www.chembase.cn/molecule-126686.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
443356-86-3
PubChem SID
162221016
PubChem CID
5324072
Chemspider ID
4481610
Wikipedia Title
Convolutindole_A

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5554382  LogD (pH = 7.4) 2.0259297 
Log P 3.8566635  Molar Refractivity 97.2134 cm3
Polarizability 38.057064 Å3 Polar Surface Area 26.63 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
61.5-62.5 °C expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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