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1463-72-5 molecular structure
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3,7-dimethyl-1H-indole-2-carbaldehyde

ChemBase ID: 30612
Molecular Formular: C11H11NO
Molecular Mass: 173.21114
Monoisotopic Mass: 173.08406398
SMILES and InChIs

SMILES:
[nH]1c(c(c2c1c(ccc2)C)C)C=O
Canonical SMILES:
O=Cc1[nH]c2c(c1C)cccc2C
InChI:
InChI=1S/C11H11NO/c1-7-4-3-5-9-8(2)10(6-13)12-11(7)9/h3-6,12H,1-2H3
InChIKey:
KFMJRJKKDWLVBF-UHFFFAOYSA-N

Cite this record

CBID:30612 http://www.chembase.cn/molecule-30612.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7-dimethyl-1H-indole-2-carbaldehyde
IUPAC Traditional name
3,7-dimethyl-1H-indole-2-carbaldehyde
Synonyms
3,7-Dimethyl-1H-indole-2-carbaldehyde
CAS Number
1463-72-5
MDL Number
MFCD08361796
PubChem SID
160993919
PubChem CID
17750926

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17750926 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.2193165  H Acceptors
H Donor LogD (pH = 5.5) 2.731354 
LogD (pH = 7.4) 2.731354  Log P 2.731354 
Molar Refractivity 53.6884 cm3 Polarizability 21.006134 Å3
Polar Surface Area 32.86 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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