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111083-32-0 molecular structure
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6-bromo-5-methoxy-1,2-dimethyl-1H-indole-3-carbaldehyde

ChemBase ID: 310497
Molecular Formular: C12H12BrNO2
Molecular Mass: 282.13318
Monoisotopic Mass: 281.00514063
SMILES and InChIs

SMILES:
n1(c2c(c(c1C)C=O)cc(c(c2)Br)OC)C
Canonical SMILES:
COc1cc2c(cc1Br)n(c(c2C=O)C)C
InChI:
InChI=1S/C12H12BrNO2/c1-7-9(6-15)8-4-12(16-3)10(13)5-11(8)14(7)2/h4-6H,1-3H3
InChIKey:
XTMHKTBAZOISCV-UHFFFAOYSA-N

Cite this record

CBID:310497 http://www.chembase.cn/molecule-310497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-5-methoxy-1,2-dimethyl-1H-indole-3-carbaldehyde
IUPAC Traditional name
6-bromo-5-methoxy-1,2-dimethylindole-3-carbaldehyde
Synonyms
6-bromo-5-methoxy-1,2-dimethyl-1H-indole-3-carbaldehyde
CAS Number
111083-32-0
MDL Number
MFCD05864564

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8188288  LogD (pH = 7.4) 2.8188288 
Log P 2.8188288  Molar Refractivity 67.8609 cm3
Polarizability 26.210918 Å3 Polar Surface Area 31.23 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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