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1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
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ChemBase ID:
120110
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Molecular Formular:
C18H15N3O
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Molecular Mass:
289.3312
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Monoisotopic Mass:
289.12151212
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SMILES and InChIs
SMILES:
C12(c3[nH]c4c(c3CCN2)cccc4)C(=O)Nc2c1cccc2
Canonical SMILES:
O=C1Nc2c(C31NCCc1c3[nH]c3c1cccc3)cccc2
InChI:
InChI=1S/C18H15N3O/c22-17-18(13-6-2-4-8-15(13)21-17)16-12(9-10-19-18)11-5-1-3-7-14(11)20-16/h1-8,19-20H,9-10H2,(H,21,22)
InChIKey:
ICRRYXOCBMBKIC-UHFFFAOYSA-N
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Cite this record
CBID:120110 http://www.chembase.cn/molecule-120110.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1,2,2',3',4',9'-hexahydrospiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
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IUPAC Traditional name
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2',3',4',9'-tetrahydro-1H-spiro[indole-3,1'-pyrido[3,4-b]indole]-2-one
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Synonyms
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2',3',4',9'-tetrahydrospiro[indoline-3,1'-pyrido[3,4-b]indol]-2-one
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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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12.296815
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H Acceptors
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2
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H Donor
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3
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LogD (pH = 5.5)
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1.2716213
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LogD (pH = 7.4)
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2.338887
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Log P
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2.4029534
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Molar Refractivity
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86.4071 cm3
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Polarizability
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33.702522 Å3
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Polar Surface Area
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56.92 Å2
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Rotatable Bonds
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0
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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