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335032-69-4 molecular structure
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1,5-dimethyl-1H-indole-3-carbaldehyde

ChemBase ID: 34099
Molecular Formular: C11H11NO
Molecular Mass: 173.21114
Monoisotopic Mass: 173.08406398
SMILES and InChIs

SMILES:
c1(c2c(n(c1)C)ccc(c2)C)C=O
Canonical SMILES:
O=Cc1cn(c2c1cc(C)cc2)C
InChI:
InChI=1S/C11H11NO/c1-8-3-4-11-10(5-8)9(7-13)6-12(11)2/h3-7H,1-2H3
InChIKey:
BDHIBJIGOOTZMS-UHFFFAOYSA-N

Cite this record

CBID:34099 http://www.chembase.cn/molecule-34099.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1,5-dimethyl-1H-indole-3-carbaldehyde
IUPAC Traditional name
1,5-dimethylindole-3-carbaldehyde
Synonyms
1,5-Dimethyl-1H-indole-3-carbaldehyde
CAS Number
335032-69-4
MDL Number
MFCD06016158
PubChem SID
160997406
PubChem CID
1419073

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1419073 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5216076  LogD (pH = 7.4) 2.5216076 
Log P 2.5216076  Molar Refractivity 53.6664 cm3
Polarizability 21.000849 Å3 Polar Surface Area 22.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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