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164242782 molecular structure
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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

ChemBase ID: 186872
Molecular Formular: C18H25ClN2O3
Molecular Mass: 352.8557
Monoisotopic Mass: 352.15537035
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

Cite this record

CBID:186872 http://www.chembase.cn/molecule-186872.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-[(4aS,9bR)-2,8-dimethyl-1H,2H,3H,4H,4aH,5H,9bH-pyrido[4,3-b]indol-5-yl]-4-oxobutanoate hydrochloride
IUPAC Traditional name
methyl 4-[(4aS,9bR)-2,8-dimethyl-1H,3H,4H,4aH,9bH-pyrido[4,3-b]indol-5-yl]-4-oxobutanoate hydrochloride
PubChem SID
164242782
PubChem CID
52993491

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52993491 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.75677  H Acceptors
H Donor LogD (pH = 5.5) -1.4767871 
LogD (pH = 7.4) 0.29579222  Log P 1.2258883 
Molar Refractivity 88.645 cm3 Polarizability 34.378674 Å3
Polar Surface Area 49.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Salt Data
HCl expand Show data source
Description
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Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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