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338760-26-2 molecular structure
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1-tert-butyl 3-methyl 1H-indole-1,3-dicarboxylate

ChemBase ID: 293461
Molecular Formular: C15H17NO4
Molecular Mass: 275.29978
Monoisotopic Mass: 275.11575803
SMILES and InChIs

SMILES:
O=C(n1cc(C(=O)OC)c2c1cccc2)OC(C)(C)C
Canonical SMILES:
COC(=O)c1cn(c2c1cccc2)C(=O)OC(C)(C)C
InChI:
InChI=1S/C15H17NO4/c1-15(2,3)20-14(18)16-9-11(13(17)19-4)10-7-5-6-8-12(10)16/h5-9H,1-4H3
InChIKey:
VOWZQOSRBMJMJM-UHFFFAOYSA-N

Cite this record

CBID:293461 http://www.chembase.cn/molecule-293461.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-tert-butyl 3-methyl 1H-indole-1,3-dicarboxylate
IUPAC Traditional name
1-tert-butyl 3-methyl indole-1,3-dicarboxylate
Synonyms
1-tert-Butyl 3-methyl 1H-indole-1,3-dicarboxylate
CAS Number
338760-26-2
MDL Number
MFCD06658476
PubChem SID
180678992
PubChem CID
29946128

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD28417 Please log in.
Data Source Data ID
PubChem 29946128 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 29.912598 Å3 Polar Surface Area 57.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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