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3260-63-7 molecular structure
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1-methyl-1H-indol-3-yl acetate

ChemBase ID: 102610
Molecular Formular: C11H11NO2
Molecular Mass: 189.21054
Monoisotopic Mass: 189.0789786
SMILES and InChIs

SMILES:
Cn1cc(OC(=O)C)c2c1cccc2
Canonical SMILES:
CC(=O)Oc1cn(c2c1cccc2)C
InChI:
InChI=1S/C11H11NO2/c1-8(13)14-11-7-12(2)10-6-4-3-5-9(10)11/h3-7H,1-2H3
InChIKey:
QSVQMVRTWNDRDT-UHFFFAOYSA-N

Cite this record

CBID:102610 http://www.chembase.cn/molecule-102610.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-1H-indol-3-yl acetate
IUPAC Traditional name
1-methylindol-3-yl acetate
Synonyms
1-methyl-1H-indol-3-yl acetate
N-METHYLINDOXYL ACETATE
N-Methylindoxyl acetate
N-甲基吲哚氧基乙酸酯
CAS Number
3260-63-7
MDL Number
MFCD00056015
PubChem SID
162089056
PubChem CID
76747

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 76747 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9029448  LogD (pH = 7.4) 1.9029448 
Log P 1.9029448  Molar Refractivity 53.1736 cm3
Polarizability 21.732412 Å3 Polar Surface Area 31.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C expand Show data source
MSDS Link
Download expand Show data source
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
Storage Temperature
2-8°C expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C11H11NO2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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