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354993-58-1 molecular structure
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9-ethyl-1-oxo-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid

ChemBase ID: 13016
Molecular Formular: C15H15NO3
Molecular Mass: 257.2845
Monoisotopic Mass: 257.10519335
SMILES and InChIs

SMILES:
c12c3c(n(c1C(=O)CCC2)CC)ccc(c3)C(=O)O
Canonical SMILES:
CCn1c2C(=O)CCCc2c2c1ccc(c2)C(=O)O
InChI:
InChI=1S/C15H15NO3/c1-2-16-12-7-6-9(15(18)19)8-11(12)10-4-3-5-13(17)14(10)16/h6-8H,2-5H2,1H3,(H,18,19)
InChIKey:
NRVYAFJBOIBMBC-UHFFFAOYSA-N

Cite this record

CBID:13016 http://www.chembase.cn/molecule-13016.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
9-ethyl-1-oxo-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
IUPAC Traditional name
9-ethyl-8-oxo-6,7-dihydro-5H-carbazole-3-carboxylic acid
Synonyms
9-ethyl-1-oxo-2,3,4,9-tetrahydro-1H-carbazole-6-carboxylic acid
9-Ethyl-8-oxo-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylic acid
CAS Number
354993-58-1
MDL Number
MFCD02168023
PubChem SID
160976323
PubChem CID
768661

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 768661 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9731808  H Acceptors
H Donor LogD (pH = 5.5) 0.67227757 
LogD (pH = 7.4) -0.79410243  Log P 2.5379548 
Molar Refractivity 72.1922 cm3 Polarizability 28.151375 Å3
Polar Surface Area 59.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT 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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