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40876-94-6 molecular structure
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1-ethyl-2-methyl-1H-indole

ChemBase ID: 148140
Molecular Formular: C11H13N
Molecular Mass: 159.22762
Monoisotopic Mass: 159.10479942
SMILES and InChIs

SMILES:
CCn1c(cc2c1cccc2)C
Canonical SMILES:
CCn1c(C)cc2c1cccc2
InChI:
InChI=1S/C11H13N/c1-3-12-9(2)8-10-6-4-5-7-11(10)12/h4-8H,3H2,1-2H3
InChIKey:
XMOWAIVXKJWQBJ-UHFFFAOYSA-N

Cite this record

CBID:148140 http://www.chembase.cn/molecule-148140.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-ethyl-2-methyl-1H-indole
IUPAC Traditional name
1-ethyl-2-methylindole
Synonyms
1-Ethyl-2-methylindole
1-Ethyl-2-Methyl-1H-indole
N-乙基-2-甲基吲哚
CAS Number
40876-94-6
EC Number
255-121-3
MDL Number
MFCD01632168
PubChem SID
24848289
162242317
PubChem CID
170432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 170432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8520532  LogD (pH = 7.4) 2.8520532 
Log P 2.8520532  Molar Refractivity 51.9395 cm3
Polarizability 21.025812 Å3 Polar Surface Area 4.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
266-267 °C(lit.) expand Show data source
Density
1.02 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.587(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C11H13N expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 136603 external link
Packaging
25 g in glass bottle
Application
Reactant for preparation of:
• (2-hydroxyethyl)ammonium salts of 1-R-indol-3-ylsulfanyl(sulfonyl)alkanecarboxylic acids as potential immunomodulators1
• Three-bladed propeller-shaped molecules2
• Potential non-steroidal aromatase inhibitors3
• Antimycobacterial agents4

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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