Home > Compound List > Compound details
340318-80-1 molecular structure
click picture or here to close

1-[2-(2-chlorophenoxy)ethyl]-1H-indole-3-carbaldehyde

ChemBase ID: 35205
Molecular Formular: C17H14ClNO2
Molecular Mass: 299.75156
Monoisotopic Mass: 299.07130637
SMILES and InChIs

SMILES:
c1(cn(c2c1cccc2)CCOc1c(Cl)cccc1)C=O
Canonical SMILES:
O=Cc1cn(c2c1cccc2)CCOc1ccccc1Cl
InChI:
InChI=1S/C17H14ClNO2/c18-15-6-2-4-8-17(15)21-10-9-19-11-13(12-20)14-5-1-3-7-16(14)19/h1-8,11-12H,9-10H2
InChIKey:
LEXJQXDFUWITRB-UHFFFAOYSA-N

Cite this record

CBID:35205 http://www.chembase.cn/molecule-35205.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(2-chlorophenoxy)ethyl]-1H-indole-3-carbaldehyde
IUPAC Traditional name
1-[2-(2-chlorophenoxy)ethyl]indole-3-carbaldehyde
Synonyms
1-[2-(2-Chlorophenoxy)ethyl]-1H-indole-3-carbaldehyde
CAS Number
340318-80-1
MDL Number
MFCD02197472
PubChem SID
160998512
PubChem CID
594211

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 594211 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.2562804  LogD (pH = 7.4) 4.2562804 
Log P 4.2562804  Molar Refractivity 83.9822 cm3
Polarizability 33.191643 Å3 Polar Surface Area 31.23 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

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle