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133831-28-4 molecular structure
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methyl 3-formyl-1H-indole-6-carboxylate

ChemBase ID: 10122
Molecular Formular: C11H9NO3
Molecular Mass: 203.19406
Monoisotopic Mass: 203.05824315
SMILES and InChIs

SMILES:
[nH]1cc(c2c1cc(cc2)C(=O)OC)C=O
Canonical SMILES:
COC(=O)c1ccc2c(c1)[nH]cc2C=O
InChI:
InChI=1S/C11H9NO3/c1-15-11(14)7-2-3-9-8(6-13)5-12-10(9)4-7/h2-6,12H,1H3
InChIKey:
KRDRROJESQUFMJ-UHFFFAOYSA-N

Cite this record

CBID:10122 http://www.chembase.cn/molecule-10122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-formyl-1H-indole-6-carboxylate
IUPAC Traditional name
methyl 3-formyl-1H-indole-6-carboxylate
Synonyms
3-Formyl-6-(methoxycarbonyl)-1H-indole
6-(Methoxycarbonyl)-1H-indole-3-carboxaldehyde
Methyl 3-formyl-1H-indole-6-carboxylate
Methyl 3-formylindole-6-carboxylate
CAS Number
133831-28-4
MDL Number
MFCD00216479
PubChem SID
160973429
PubChem CID
735867

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 735867 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.676945  H Acceptors
H Donor LogD (pH = 5.5) 1.7879869 
LogD (pH = 7.4) 1.787965  Log P 1.7879871 
Molar Refractivity 55.7538 cm3 Polarizability 21.854242 Å3
Polar Surface Area 59.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
220-224°C expand Show data source
Storage Warning
Irritant/Light Sensitive/Keep Cold/Store under Argon expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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