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339016-33-0 molecular structure
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2-{1-[(3-chlorophenyl)methyl]-1H-indol-3-yl}acetic acid

ChemBase ID: 42102
Molecular Formular: C17H14ClNO2
Molecular Mass: 299.75156
Monoisotopic Mass: 299.07130637
SMILES and InChIs

SMILES:
n1(cc(c2c1cccc2)CC(=O)O)Cc1cc(Cl)ccc1
Canonical SMILES:
OC(=O)Cc1cn(c2c1cccc2)Cc1cccc(c1)Cl
InChI:
InChI=1S/C17H14ClNO2/c18-14-5-3-4-12(8-14)10-19-11-13(9-17(20)21)15-6-1-2-7-16(15)19/h1-8,11H,9-10H2,(H,20,21)
InChIKey:
BMZCMTIGPMYJKO-UHFFFAOYSA-N

Cite this record

CBID:42102 http://www.chembase.cn/molecule-42102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[(3-chlorophenyl)methyl]-1H-indol-3-yl}acetic acid
IUPAC Traditional name
{1-[(3-chlorophenyl)methyl]indol-3-yl}acetic acid
Synonyms
2-[1-(3-Chlorobenzyl)-1H-indol-3-yl]acetic acid
CAS Number
339016-33-0
MDL Number
MFCD00794689
PubChem SID
162046865
PubChem CID
2764268

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2764268 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.384985  H Acceptors
H Donor LogD (pH = 5.5) 3.116496 
LogD (pH = 7.4) 1.362418  Log P 4.26195 
Molar Refractivity 82.7662 cm3 Polarizability 32.93662 Å3
Polar Surface Area 42.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
105 - 107 °C expand Show data source
105-107°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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