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2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
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ChemBase ID:
120042
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Molecular Formular:
C12H15NO3
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Molecular Mass:
221.2524
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Monoisotopic Mass:
221.10519335
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SMILES and InChIs
SMILES:
c1(c2c([nH]c1C)CC(CC2=O)(C)C)C(=O)O
Canonical SMILES:
O=C1CC(C)(C)Cc2c1c(C(=O)O)c([nH]2)C
InChI:
InChI=1S/C12H15NO3/c1-6-9(11(15)16)10-7(13-6)4-12(2,3)5-8(10)14/h13H,4-5H2,1-3H3,(H,15,16)
InChIKey:
ONZHBTSNRCDSCR-UHFFFAOYSA-N
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Cite this record
CBID:120042 http://www.chembase.cn/molecule-120042.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
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IUPAC Traditional name
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2,6,6-trimethyl-4-oxo-5,7-dihydro-1H-indole-3-carboxylic acid
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Synonyms
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2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carboxylic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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4.3018317
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.34648433
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LogD (pH = 7.4)
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-1.3923311
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Log P
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1.5693129
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Molar Refractivity
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60.5466 cm3
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Polarizability
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22.540693 Å3
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Polar Surface Area
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70.16 Å2
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Rotatable Bonds
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1
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent