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220499-11-6 molecular structure
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1-tert-butyl 4-methyl 1H-indole-1,4-dicarboxylate

ChemBase ID: 63503
Molecular Formular: C15H17NO4
Molecular Mass: 275.29978
Monoisotopic Mass: 275.11575803
SMILES and InChIs

SMILES:
O=C(c1cccc2c1ccn2C(=O)OC(C)(C)C)OC
Canonical SMILES:
COC(=O)c1cccc2c1ccn2C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H17NO4/c1-15(2,3)20-14(18)16-9-8-10-11(13(17)19-4)6-5-7-12(10)16/h5-9H,1-4H3
InChIKey:
HLGNJZVTHXMEHU-UHFFFAOYSA-N

Cite this record

CBID:63503 http://www.chembase.cn/molecule-63503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl 4-methyl 1H-indole-1,4-dicarboxylate
IUPAC Traditional name
1-tert-butyl 4-methyl indole-1,4-dicarboxylate
Synonyms
O1-tert-Butyl O4-methyl indole-1,4-dicarboxylate
CAS Number
220499-11-6
MDL Number
MFCD09834880
PubChem SID
162029242
PubChem CID
12148523

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
068821 external link Add to cart Please log in.
Data Source Data ID
PubChem 12148523 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0685446  LogD (pH = 7.4) 3.0685446 
Log P 3.0685446  Molar Refractivity 73.8693 cm3
Polarizability 29.909378 Å3 Polar Surface Area 57.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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