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202807-44-1 molecular structure
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6-methoxy-1-methyl-1H-indole-3-carbaldehyde

ChemBase ID: 17085
Molecular Formular: C11H11NO2
Molecular Mass: 189.21054
Monoisotopic Mass: 189.0789786
SMILES and InChIs

SMILES:
n1(c2c(c(c1)C=O)ccc(c2)OC)C
Canonical SMILES:
COc1ccc2c(c1)n(C)cc2C=O
InChI:
InChI=1S/C11H11NO2/c1-12-6-8(7-13)10-4-3-9(14-2)5-11(10)12/h3-7H,1-2H3
InChIKey:
WRHNJAIUBFJMEM-UHFFFAOYSA-N

Cite this record

CBID:17085 http://www.chembase.cn/molecule-17085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxy-1-methyl-1H-indole-3-carbaldehyde
IUPAC Traditional name
6-methoxy-1-methylindole-3-carbaldehyde
Synonyms
6-Methoxy-1-methyl-1H-indole-3-carboxaldehyde
6-Methoxy-1-methyl-1H-indole-3-carbaldehyde
CAS Number
202807-44-1
MDL Number
MFCD04114011
PubChem SID
160980392
PubChem CID
1382010

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.850515  LogD (pH = 7.4) 1.850515 
Log P 1.850515  Molar Refractivity 55.0884 cm3
Polarizability 21.718039 Å3 Polar Surface Area 31.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
127 - 129 °C expand Show data source
127-129°C expand Show data source
Storage Warning
IRRITANT expand Show data source
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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