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863578-50-1 molecular structure
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methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate

ChemBase ID: 799488
Molecular Formular: C22H23NO3
Molecular Mass: 349.42292
Monoisotopic Mass: 349.1677936
SMILES and InChIs

SMILES:
c1(c(c2ccc(cc2[nH]1)C(=O)OC)C1CCCCC1)c1c(cccc1)O
Canonical SMILES:
COC(=O)c1ccc2c(c1)[nH]c(c2C1CCCCC1)c1ccccc1O
InChI:
InChI=1S/C22H23NO3/c1-26-22(25)15-11-12-16-18(13-15)23-21(17-9-5-6-10-19(17)24)20(16)14-7-3-2-4-8-14/h5-6,9-14,23-24H,2-4,7-8H2,1H3
InChIKey:
YYRKDUZWMBHTAY-UHFFFAOYSA-N

Cite this record

CBID:799488 http://www.chembase.cn/molecule-799488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate
IUPAC Traditional name
methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate
Synonyms
methyl 3-cyclohexyl-2-(2-hydroxyphenyl)-1H-indole-6-carboxylate
CAS Number
863578-50-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O14094 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.687032  H Acceptors
H Donor LogD (pH = 5.5) 5.4541073 
LogD (pH = 7.4) 5.451912  Log P 5.4541354 
Molar Refractivity 102.356 cm3 Polarizability 41.80795 Å3
Polar Surface Area 62.32 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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