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885273-51-8 molecular structure
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methyl 3-formyl-5-methoxy-1H-indole-2-carboxylate

ChemBase ID: 813047
Molecular Formular: C12H11NO4
Molecular Mass: 233.22004
Monoisotopic Mass: 233.06880784
SMILES and InChIs

SMILES:
c1(c(c2cc(ccc2[nH]1)OC)C=O)C(=O)OC
Canonical SMILES:
COc1ccc2c(c1)c(C=O)c([nH]2)C(=O)OC
InChI:
InChI=1S/C12H11NO4/c1-16-7-3-4-10-8(5-7)9(6-14)11(13-10)12(15)17-2/h3-6,13H,1-2H3
InChIKey:
WMMXFTKKHZYAOL-UHFFFAOYSA-N

Cite this record

CBID:813047 http://www.chembase.cn/molecule-813047.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-formyl-5-methoxy-1H-indole-2-carboxylate
IUPAC Traditional name
methyl 3-formyl-5-methoxy-1H-indole-2-carboxylate
Synonyms
METHYL 3-FORMYL-5-METHOXY-1H-INDOLE-2-CARBOXYLATE
CAS Number
885273-51-8

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O33864 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O33864 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.222259  H Acceptors
H Donor LogD (pH = 5.5) 1.5502447 
LogD (pH = 7.4) 1.5446271  Log P 1.5503169 
Molar Refractivity 62.0945 cm3 Polarizability 24.385204 Å3
Polar Surface Area 68.39 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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