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164256493 molecular structure
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1-(2-methyl-1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-ol

ChemBase ID: 200583
Molecular Formular: C20H22N2O
Molecular Mass: 306.40148
Monoisotopic Mass: 306.17321333
SMILES and InChIs

SMILES:
c1(c([nH]c2c1cccc2)C)C(CN1Cc2c(CC1)cccc2)O
Canonical SMILES:
OC(c1c(C)[nH]c2c1cccc2)CN1CCc2c(C1)cccc2
InChI:
InChI=1S/C20H22N2O/c1-14-20(17-8-4-5-9-18(17)21-14)19(23)13-22-11-10-15-6-2-3-7-16(15)12-22/h2-9,19,21,23H,10-13H2,1H3
InChIKey:
ANYPRKAJTIFCTK-UHFFFAOYSA-N

Cite this record

CBID:200583 http://www.chembase.cn/molecule-200583.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methyl-1H-indol-3-yl)-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-ol
IUPAC Traditional name
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(2-methyl-1H-indol-3-yl)ethanol
PubChem SID
164256493
PubChem CID
4555601

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4555601 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.216521  H Acceptors
H Donor LogD (pH = 5.5) 0.12975276 
LogD (pH = 7.4) 1.7073644  Log P 3.3469925 
Molar Refractivity 94.7216 cm3 Polarizability 37.51395 Å3
Polar Surface Area 39.26 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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