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10511-51-0 molecular structure
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1-benzyl-1H-indole-3-carbaldehyde

ChemBase ID: 25914
Molecular Formular: C16H13NO
Molecular Mass: 235.28052
Monoisotopic Mass: 235.09971404
SMILES and InChIs

SMILES:
n1(cc(c2c1cccc2)C=O)Cc1ccccc1
Canonical SMILES:
O=Cc1cn(c2c1cccc2)Cc1ccccc1
InChI:
InChI=1S/C16H13NO/c18-12-14-11-17(10-13-6-2-1-3-7-13)16-9-5-4-8-15(14)16/h1-9,11-12H,10H2
InChIKey:
OXCITQLDOUGVRZ-UHFFFAOYSA-N

Cite this record

CBID:25914 http://www.chembase.cn/molecule-25914.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-1H-indole-3-carbaldehyde
IUPAC Traditional name
1-benzylindole-3-carbaldehyde
Synonyms
1-Benzyl-3-formylindole
NSC 95434
1-Benzylindole-3-carboxaldehyde
1-Benzyl-1H-indole-3-carboxaldehyde
1-Benzyl-1H-indole-3-carbaldehyde
1-苄基吲哚-3-甲醛
CAS Number
10511-51-0
MDL Number
MFCD00022894
PubChem SID
160989221
24892091
PubChem CID
262104

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.7326593  LogD (pH = 7.4) 3.7326593 
Log P 3.7326593  Molar Refractivity 73.2378 cm3
Polarizability 28.880554 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)
Partition Coefficient
4.377 expand Show data source
Hydrophobicity(logP)
3.967 expand Show data source
Storage Warning
Corrosive expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-43 expand Show data source
Safety Statements
36/37 expand Show data source
TSCA Listed
false expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317 expand Show data source
GHS Precautionary statements
P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - B8750 external link
Application

• reactant in preparation of inhibitor of the C-terminal domain of RNA polymerase II1
• reactant in Nazarov type electrocyclization2
• reactant in preparation inhibitors of Bcl-2 family of proteins3
• reactant for Mannich type coupling with aldehydes and secondary amines4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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