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885273-53-0 molecular structure
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ethyl 3-formyl-7-nitro-1H-indole-2-carboxylate

ChemBase ID: 813050
Molecular Formular: C12H10N2O5
Molecular Mass: 262.2182
Monoisotopic Mass: 262.05897143
SMILES and InChIs

SMILES:
c1(c(c2cccc(c2[nH]1)[N+](=O)[O-])C=O)C(=O)OCC
Canonical SMILES:
CCOC(=O)c1[nH]c2c(c1C=O)cccc2[N+](=O)[O-]
InChI:
InChI=1S/C12H10N2O5/c1-2-19-12(16)11-8(6-15)7-4-3-5-9(14(17)18)10(7)13-11/h3-6,13H,2H2,1H3
InChIKey:
HAUUYXMEVVDDBB-UHFFFAOYSA-N

Cite this record

CBID:813050 http://www.chembase.cn/molecule-813050.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 3-formyl-7-nitro-1H-indole-2-carboxylate
IUPAC Traditional name
ethyl 3-formyl-7-nitro-1H-indole-2-carboxylate
Synonyms
ETHYL 3-FORMYL-7-NITRO-1H-INDOLE-2-CARBOXYLATE
CAS Number
885273-53-0

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33867 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33867 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.3156223  H Acceptors
H Donor LogD (pH = 5.5) 1.9990035 
LogD (pH = 7.4) 1.719764  Log P 2.0047803 
Molar Refractivity 66.7004 cm3 Polarizability 25.629366 Å3
Polar Surface Area 102.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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