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112192-04-8 molecular structure
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3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-1H-indol-5-ol

ChemBase ID: 129309
Molecular Formular: C23H26N2O
Molecular Mass: 346.46534
Monoisotopic Mass: 346.20451346
SMILES and InChIs

SMILES:
Oc1ccc2c(c1)c(c[nH]2)CCCCN1CC=C(c2ccccc2)CC1
Canonical SMILES:
Oc1ccc2c(c1)c(CCCCN1CCC(=CC1)c1ccccc1)c[nH]2
InChI:
InChI=1S/C23H26N2O/c26-21-9-10-23-22(16-21)20(17-24-23)8-4-5-13-25-14-11-19(12-15-25)18-6-2-1-3-7-18/h1-3,6-7,9-11,16-17,24,26H,4-5,8,12-15H2
InChIKey:
HGEYJZMMUGWEOT-UHFFFAOYSA-N

Cite this record

CBID:129309 http://www.chembase.cn/molecule-129309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-1H-indol-5-ol
IUPAC Traditional name
roxindole
Synonyms
Roxindole
CAS Number
112192-04-8
PubChem SID
162223603
PubChem CID
219050
Chemspider ID
189880
IUPHAR ligand ID
52
Unique Ingredient Identifier
43227SMS0O
Wikipedia Title
Roxindole

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.746311  H Acceptors
H Donor LogD (pH = 5.5) 1.7283143 
LogD (pH = 7.4) 3.164625  Log P 4.4791107 
Molar Refractivity 109.1067 cm3 Polarizability 42.97559 Å3
Polar Surface Area 39.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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