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71095-42-6 molecular structure
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5-chloro-3-methyl-1H-indole

ChemBase ID: 88281
Molecular Formular: C9H8ClN
Molecular Mass: 165.61952
Monoisotopic Mass: 165.03452694
SMILES and InChIs

SMILES:
[nH]1cc(c2c1ccc(c2)Cl)C
Canonical SMILES:
Clc1ccc2c(c1)c(C)c[nH]2
InChI:
InChI=1S/C9H8ClN/c1-6-5-11-9-3-2-7(10)4-8(6)9/h2-5,11H,1H3
InChIKey:
MWEBJGCQVFUVQL-UHFFFAOYSA-N

Cite this record

CBID:88281 http://www.chembase.cn/molecule-88281.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-chloro-3-methyl-1H-indole
IUPAC Traditional name
5-chloro-3-methyl-1H-indole
Synonyms
5-Chloro-3-methyl-1H-indole
CAS Number
71095-42-6
MDL Number
MFCD04972055
PubChem SID
162075258
PubChem CID
11019213

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
OR40238 external link Add to cart Please log in.
Data Source Data ID
PubChem 11019213 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.368656  H Acceptors
H Donor LogD (pH = 5.5) 3.1894739 
LogD (pH = 7.4) 3.1894739  Log P 3.1894739 
Molar Refractivity 46.9905 cm3 Polarizability 19.17937 Å3
Polar Surface Area 15.79 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
72°C expand Show data source
Storage Warning
Irritant/Light Sensitive/Store at -20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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