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MFCD14581640 molecular structure
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5-bromo-2-(dimethylamino)-1H-indole-3-carbaldehyde

ChemBase ID: 50727
Molecular Formular: C11H11BrN2O
Molecular Mass: 267.12184
Monoisotopic Mass: 266.00547498
SMILES and InChIs

SMILES:
c1(c(c2c([nH]1)ccc(c2)Br)C=O)N(C)C
Canonical SMILES:
O=Cc1c([nH]c2c1cc(Br)cc2)N(C)C
InChI:
InChI=1S/C11H11BrN2O/c1-14(2)11-9(6-15)8-5-7(12)3-4-10(8)13-11/h3-6,13H,1-2H3
InChIKey:
FOTJAGVXPDUBRA-UHFFFAOYSA-N

Cite this record

CBID:50727 http://www.chembase.cn/molecule-50727.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-(dimethylamino)-1H-indole-3-carbaldehyde
IUPAC Traditional name
5-bromo-2-(dimethylamino)-1H-indole-3-carbaldehyde
Synonyms
5-Bromo-2-(dimethylamino)-1H-indole-3-carbaldehyde
MDL Number
MFCD14581640
PubChem SID
162055490
PubChem CID
49757548

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
054248 external link Add to cart Please log in.
Data Source Data ID
PubChem 49757548 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.425956  H Acceptors
H Donor LogD (pH = 5.5) 2.7504485 
LogD (pH = 7.4) 2.7505953  Log P 2.7505977 
Molar Refractivity 65.0332 cm3 Polarizability 24.96289 Å3
Polar Surface Area 36.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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