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90815-00-2 molecular structure
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1-[(2-chlorophenyl)methyl]-1H-indole-3-carbaldehyde

ChemBase ID: 26168
Molecular Formular: C16H12ClNO
Molecular Mass: 269.72558
Monoisotopic Mass: 269.06074169
SMILES and InChIs

SMILES:
n1(cc(c2c1cccc2)C=O)Cc1c(Cl)cccc1
Canonical SMILES:
O=Cc1cn(c2c1cccc2)Cc1ccccc1Cl
InChI:
InChI=1S/C16H12ClNO/c17-15-7-3-1-5-12(15)9-18-10-13(11-19)14-6-2-4-8-16(14)18/h1-8,10-11H,9H2
InChIKey:
QMPDMKKPNRPZFV-UHFFFAOYSA-N

Cite this record

CBID:26168 http://www.chembase.cn/molecule-26168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(2-chlorophenyl)methyl]-1H-indole-3-carbaldehyde
IUPAC Traditional name
1-[(2-chlorophenyl)methyl]indole-3-carbaldehyde
Synonyms
1-(2-Chlorobenzyl)-1H-indole-3-carbaldehyde
CAS Number
90815-00-2
MDL Number
MFCD01590286
PubChem SID
160989475
PubChem CID
876126

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 876126 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.336704  LogD (pH = 7.4) 4.336704 
Log P 4.336704  Molar Refractivity 78.0426 cm3
Polarizability 30.673214 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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