Home > Compound List > Compound details
 molecular structure
click picture or here to close

2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-1H-indol-2-yl)methyl]acetamide

ChemBase ID: 340925
Molecular Formular: C24H27FN4O3
Molecular Mass: 438.4945832
Monoisotopic Mass: 438.20671896
SMILES and InChIs

SMILES:
N1(C(C(=O)NCC1)CC(=O)NCc1[nH]c2c(c1)cc(cc2)F)Cc1c(OCC)cccc1
Canonical SMILES:
CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cc2c([nH]1)ccc(c2)F
InChI:
InChI=1S/C24H27FN4O3/c1-2-32-22-6-4-3-5-16(22)15-29-10-9-26-24(31)21(29)13-23(30)27-14-19-12-17-11-18(25)7-8-20(17)28-19/h3-8,11-12,21,28H,2,9-10,13-15H2,1H3,(H,26,31)(H,27,30)
InChIKey:
FQMLZQVEPYXATR-UHFFFAOYSA-N

Cite this record

CBID:340925 http://www.chembase.cn/molecule-340925.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-1H-indol-2-yl)methyl]acetamide
IUPAC Traditional name
2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-fluoro-1H-indol-2-yl)methyl]acetamide
Synonyms
2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(5-fluoro-1H-indol-2-yl)methyl]acetamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13947781 external link Add to cart
Data Source Data ID Price
ChemBridge
13947781 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.978688  H Acceptors
H Donor LogD (pH = 5.5) 1.4177697 
LogD (pH = 7.4) 2.0480824  Log P 2.066595 
Molar Refractivity 119.6882 cm3 Polarizability 47.07729 Å3
Polar Surface Area 86.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.57  LOG S -2.48 
Polar Surface Area 86.46 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle