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164265979 molecular structure
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3-(5-hydroxy-1H-indol-3-yl)-2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanamido]propanoic acid

ChemBase ID: 210069
Molecular Formular: C28H24N2O7
Molecular Mass: 500.49936
Monoisotopic Mass: 500.15835112
SMILES and InChIs

SMILES:
c12oc(=O)c3c(c1ccc(c2C)OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)cccc3
Canonical SMILES:
Oc1ccc2c(c1)c(c[nH]2)CC(C(=O)O)NC(=O)C(Oc1ccc2c(c1C)oc(=O)c1c2cccc1)C
InChI:
InChI=1S/C28H24N2O7/c1-14-24(10-8-19-18-5-3-4-6-20(18)28(35)37-25(14)19)36-15(2)26(32)30-23(27(33)34)11-16-13-29-22-9-7-17(31)12-21(16)22/h3-10,12-13,15,23,29,31H,11H2,1-2H3,(H,30,32)(H,33,34)
InChIKey:
NAZMVBQYJSVGOX-UHFFFAOYSA-N

Cite this record

CBID:210069 http://www.chembase.cn/molecule-210069.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(5-hydroxy-1H-indol-3-yl)-2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)propanamido]propanoic acid
IUPAC Traditional name
3-(5-hydroxy-1H-indol-3-yl)-2-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)propanamido]propanoic acid
PubChem SID
164265979
PubChem CID
4836209

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 4836209 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6027308  H Acceptors
H Donor LogD (pH = 5.5) 2.350068 
LogD (pH = 7.4) 0.8977441  Log P 4.2428293 
Molar Refractivity 134.0058 cm3 Polarizability 53.711235 Å3
Polar Surface Area 137.95 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

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