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164280632 molecular structure
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(4aS,8aS)-2-(1-methyl-1H-indole-2-carbonyl)-decahydroisoquinolin-4a-ol

ChemBase ID: 224722
Molecular Formular: C19H24N2O2
Molecular Mass: 312.40606
Monoisotopic Mass: 312.18377802
SMILES and InChIs

SMILES:
c1(n(c2c(c1)cccc2)C)C(=O)N1C[C@H]2[C@](CC1)(O)CCCC2
Canonical SMILES:
O=C(c1cc2c(n1C)cccc2)N1CC[C@@]2([C@H](C1)CCCC2)O
InChI:
InChI=1S/C19H24N2O2/c1-20-16-8-3-2-6-14(16)12-17(20)18(22)21-11-10-19(23)9-5-4-7-15(19)13-21/h2-3,6,8,12,15,23H,4-5,7,9-11,13H2,1H3/t15-,19-/m0/s1
InChIKey:
JGMGAHDUJPOZBY-KXBFYZLASA-N

Cite this record

CBID:224722 http://www.chembase.cn/molecule-224722.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aS,8aS)-2-(1-methyl-1H-indole-2-carbonyl)-decahydroisoquinolin-4a-ol
IUPAC Traditional name
(4aS,8aS)-2-(1-methylindole-2-carbonyl)-octahydroisoquinolin-4a-ol
PubChem SID
164280632
PubChem CID
52905242

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 52905242 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.470191  H Acceptors
H Donor LogD (pH = 5.5) 2.0950017 
LogD (pH = 7.4) 2.0950024  Log P 2.0950024 
Molar Refractivity 90.8922 cm3 Polarizability 35.873405 Å3
Polar Surface Area 45.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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