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ethyl 8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate
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ChemBase ID:
42707
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Molecular Formular:
C14H15FN2O2
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Molecular Mass:
262.2795032
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Monoisotopic Mass:
262.11175595
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SMILES and InChIs
SMILES:
c12c([nH]c3c1cc(cc3)F)CCN(C2)C(=O)OCC
Canonical SMILES:
CCOC(=O)N1Cc2c(CC1)[nH]c1c2cc(F)cc1
InChI:
InChI=1S/C14H15FN2O2/c1-2-19-14(18)17-6-5-13-11(8-17)10-7-9(15)3-4-12(10)16-13/h3-4,7,16H,2,5-6,8H2,1H3
InChIKey:
OYAGMJMNTRNOCC-UHFFFAOYSA-N
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Cite this record
CBID:42707 http://www.chembase.cn/molecule-42707.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate
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IUPAC Traditional name
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ethyl 8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indole-2-carboxylate
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Synonyms
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ethyl 8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate
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Ethyl 8-fluoro-1,3,4,5-tetrahydro-2H-pyrido-[4,3-b]indole-2-carboxylate
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Ethyl 8-fluoro-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indole-2-carboxylate 95%
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CAS Number
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MDL Number
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PubChem SID
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PubChem CID
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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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15.585641
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H Acceptors
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1
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H Donor
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1
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LogD (pH = 5.5)
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2.0902882
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LogD (pH = 7.4)
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2.0902882
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Log P
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2.0902882
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Molar Refractivity
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69.8445 cm3
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Polarizability
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27.403898 Å3
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Polar Surface Area
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45.33 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent