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61675-19-2 molecular structure
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5-methoxy-3-[(E)-2-nitroethenyl]-1H-indole

ChemBase ID: 130655
Molecular Formular: C11H10N2O3
Molecular Mass: 218.2087
Monoisotopic Mass: 218.06914219
SMILES and InChIs

SMILES:
COc1ccc2c(c1)c(c[nH]2)/C=C/[N+](=O)[O-]
Canonical SMILES:
COc1ccc2c(c1)c(c[nH]2)/C=C/[N+](=O)[O-]
InChI:
InChI=1S/C11H10N2O3/c1-16-9-2-3-11-10(6-9)8(7-12-11)4-5-13(14)15/h2-7,12H,1H3/b5-4+
InChIKey:
NAIAZIKEFZGLDL-SNAWJCMRSA-N

Cite this record

CBID:130655 http://www.chembase.cn/molecule-130655.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-methoxy-3-[(E)-2-nitroethenyl]-1H-indole
IUPAC Traditional name
5-methoxy-3-[(E)-2-nitroethenyl]-1H-indole
Synonyms
5-Methoxy-3-(2′-nitroethenyl)indole
NSC 88875
5-Methoxy-3-(2-nitrovinyl)indole
5-甲氧基-3-(2-硝基乙烯基)吲哚
CAS Number
61675-19-2
MDL Number
MFCD00047180
PubChem SID
162224933
24896594
PubChem CID
5869315

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
M2014 external link Add to cart Please log in.
Data Source Data ID
PubChem 5869315 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.02003  H Acceptors
H Donor LogD (pH = 5.5) 2.0684388 
LogD (pH = 7.4) 2.0684388  Log P 2.0684388 
Molar Refractivity 59.598 cm3 Polarizability 23.457043 Å3
Polar Surface Area 70.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - M2014 external link
Application
Reactant for preparation of:
• Inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2)1
• Indole lipoic acid derivatives as antioxidants effective against lipid peroxidation2
• Indole ethylamine derivatives as melatonin analogs3

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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