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164265974 molecular structure
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2-[2-({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

ChemBase ID: 210064
Molecular Formular: C26H23ClN2O7
Molecular Mass: 510.92302
Monoisotopic Mass: 510.11937877
SMILES and InChIs

SMILES:
c12c3c(oc(=O)c1CCC2)cc(OC(C(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O)C)c(c3)Cl
Canonical SMILES:
O=C(C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
InChI:
InChI=1S/C26H23ClN2O7/c1-12(35-23-10-22-18(9-19(23)27)15-3-2-4-16(15)26(34)36-22)24(31)29-21(25(32)33)7-13-11-28-20-6-5-14(30)8-17(13)20/h5-6,8-12,21,28,30H,2-4,7H2,1H3,(H,29,31)(H,32,33)
InChIKey:
NACMXIVJYCAUIP-UHFFFAOYSA-N

Cite this record

CBID:210064 http://www.chembase.cn/molecule-210064.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-({8-chloro-4-oxo-1H,2H,3H,4H-cyclopenta[c]chromen-7-yl}oxy)propanamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
IUPAC Traditional name
2-[2-({8-chloro-4-oxo-1H,2H,3H-cyclopenta[c]chromen-7-yl}oxy)propanamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem SID
164265974
PubChem CID
4836206

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4836206 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4321294  H Acceptors
H Donor LogD (pH = 5.5) 1.8104154 
LogD (pH = 7.4) 0.4696985  Log P 3.8672724 
Molar Refractivity 129.8168 cm3 Polarizability 51.27756 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

PATENTS

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