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methyl 4-[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]-4-oxobutanoate hydrochloride
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ChemBase ID:
186872
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Molecular Formular:
C18H25ClN2O3
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Molecular Mass:
352.8557
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Monoisotopic Mass:
352.15537035
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SMILES and InChIs
SMILES:
N1([C@@H]2[C@H](c3c1ccc(c3)C)CN(CC2)C)C(=O)CCC(=O)OC.Cl
Canonical SMILES:
COC(=O)CCC(=O)N1c2ccc(cc2[C@H]2[C@@H]1CCN(C2)C)C.Cl
InChI:
InChI=1S/C18H24N2O3.ClH/c1-12-4-5-15-13(10-12)14-11-19(2)9-8-16(14)20(15)17(21)6-7-18(22)23-3;/h4-5,10,14,16H,6-9,11H2,1-3H3;1H/t14-,16-;/m0./s1
InChIKey:
IINMFBHGSYURJB-DMLYUBSXSA-N
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Cite this record
CBID:186872 http://www.chembase.cn/molecule-186872.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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methyl 4-[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]-4-oxobutanoate hydrochloride
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IUPAC Traditional name
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methyl 4-[(4aS,9bR)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-5-yl]-4-oxobutanoate hydrochloride
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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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18.75677
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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-1.4767871
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LogD (pH = 7.4)
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0.29579222
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Log P
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1.2258883
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Molar Refractivity
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88.645 cm3
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Polarizability
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34.378674 Å3
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Polar Surface Area
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49.85 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PATENTS
PATENTS
PubChem Patent
Google Patent