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162224473 molecular structure
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6-bromo-3-(4-methoxybenzoyl)-2-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-indole

ChemBase ID: 130189
Molecular Formular: C23H25BrN2O3
Molecular Mass: 457.3602
Monoisotopic Mass: 456.10485467
SMILES and InChIs

SMILES:
Brc1ccc2c(n(c(c2C(=O)c2ccc(OC)cc2)C)CCN2CCOCC2)c1
Canonical SMILES:
COc1ccc(cc1)C(=O)c1c(C)n(c2c1ccc(c2)Br)CCN1CCOCC1
InChI:
InChI=1S/C23H25BrN2O3/c1-16-22(23(27)17-3-6-19(28-2)7-4-17)20-8-5-18(24)15-21(20)26(16)10-9-25-11-13-29-14-12-25/h3-8,15H,9-14H2,1-2H3
InChIKey:
DUYGSAPQVOBOCS-UHFFFAOYSA-N

Cite this record

CBID:130189 http://www.chembase.cn/molecule-130189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-3-(4-methoxybenzoyl)-2-methyl-1-[2-(morpholin-4-yl)ethyl]-1H-indole
IUPAC Traditional name
6-bromo-3-(4-methoxybenzoyl)-2-methyl-1-[2-(morpholin-4-yl)ethyl]indole
Synonyms
WIN 54,461
PubChem SID
162224473
PubChem CID
9868699
Chemspider ID
8044390
Wikipedia Title
WIN_54,461

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.414069  LogD (pH = 7.4) 4.3243065 
Log P 4.3658237  Molar Refractivity 118.946 cm3
Polarizability 46.593445 Å3 Polar Surface Area 43.7 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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