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38292-40-9 molecular structure
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1,2-dimethyl-1H-indole-3-carbaldehyde

ChemBase ID: 10498
Molecular Formular: C11H11NO
Molecular Mass: 173.21114
Monoisotopic Mass: 173.08406398
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(c(n2C)C)C=O
Canonical SMILES:
O=Cc1c(C)n(c2c1cccc2)C
InChI:
InChI=1S/C11H11NO/c1-8-10(7-13)9-5-3-4-6-11(9)12(8)2/h3-7H,1-2H3
InChIKey:
HYGUWHAXRMPCCP-UHFFFAOYSA-N

Cite this record

CBID:10498 http://www.chembase.cn/molecule-10498.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,2-dimethyl-1H-indole-3-carbaldehyde
IUPAC Traditional name
1,2-dimethylindole-3-carbaldehyde
Synonyms
1,2-Dimethyl-3-formyl-1H-indole
1,2-dimethyl-1H-indole-3-carbaldehyde
1,2-Dimethyl-1H-indole-3-carboxaldehyde
CAS Number
38292-40-9
MDL Number
MFCD00745294
PubChem SID
160973805
PubChem CID
599084

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2077475  LogD (pH = 7.4) 2.2077475 
Log P 2.2077475  Molar Refractivity 53.7749 cm3
Polarizability 21.000368 Å3 Polar Surface Area 22.0 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
Storage Warning
Harmful/Irritant/Keep Cold/Store under Argon expand Show data source
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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