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5-fluoro-1-methyl-2-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1H-indole

ChemBase ID: 323495
Molecular Formular: C22H26FN3
Molecular Mass: 351.4603432
Monoisotopic Mass: 351.21107607
SMILES and InChIs

SMILES:
c1(n(c2c(c1)cc(cc2)F)C)CN1CCN(Cc2cc(ccc2)C)CC1
Canonical SMILES:
Fc1ccc2c(c1)cc(n2C)CN1CCN(CC1)Cc1cccc(c1)C
InChI:
InChI=1S/C22H26FN3/c1-17-4-3-5-18(12-17)15-25-8-10-26(11-9-25)16-21-14-19-13-20(23)6-7-22(19)24(21)2/h3-7,12-14H,8-11,15-16H2,1-2H3
InChIKey:
SMBQYKRBRYHSQL-UHFFFAOYSA-N

Cite this record

CBID:323495 http://www.chembase.cn/molecule-323495.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-fluoro-1-methyl-2-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)-1H-indole
IUPAC Traditional name
5-fluoro-1-methyl-2-({4-[(3-methylphenyl)methyl]piperazin-1-yl}methyl)indole
Synonyms
5-fluoro-1-methyl-2-{[4-(3-methylbenzyl)-1-piperazinyl]methyl}-1H-indole

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11441719 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.6857775  LogD (pH = 7.4) 3.4590237 
Log P 4.3847976  Molar Refractivity 106.3817 cm3
Polarizability 41.716175 Å3 Polar Surface Area 11.41 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.37  LOG S -3.63 
Polar Surface Area 11.41 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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