Home > Compound List > Compound details
164265966 molecular structure
click picture or here to close

2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

ChemBase ID: 210056
Molecular Formular: C25H24N2O7
Molecular Mass: 464.46726
Monoisotopic Mass: 464.15835112
SMILES and InChIs

SMILES:
c12c(c(cc(=O)o2)C)ccc(c1C)OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C
Canonical SMILES:
O=C(C(Oc1ccc2c(c1C)oc(=O)cc2C)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
InChI:
InChI=1S/C25H24N2O7/c1-12-8-22(29)34-23-13(2)21(7-5-17(12)23)33-14(3)24(30)27-20(25(31)32)9-15-11-26-19-6-4-16(28)10-18(15)19/h4-8,10-11,14,20,26,28H,9H2,1-3H3,(H,27,30)(H,31,32)
InChIKey:
XSOZSNCTPXARBQ-UHFFFAOYSA-N

Cite this record

CBID:210056 http://www.chembase.cn/molecule-210056.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
IUPAC Traditional name
2-{2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]propanamido}-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem SID
164265966
PubChem CID
4836203

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4836203 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.5055463  H Acceptors
H Donor LogD (pH = 5.5) 1.4138765 
LogD (pH = 7.4) 0.023533963  Log P 3.400256 
Molar Refractivity 122.8973 cm3 Polarizability 48.170124 Å3
Polar Surface Area 137.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

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