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164266165 molecular structure
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2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid

ChemBase ID: 210255
Molecular Formular: C25H24N2O8
Molecular Mass: 480.46666
Monoisotopic Mass: 480.15326574
SMILES and InChIs

SMILES:
c12oc(=O)c(c(c1ccc(c2OC)OC)C)CC(=O)NC(C(=O)O)Cc1c2c([nH]c1)ccc(c2)O
Canonical SMILES:
COc1c(OC)ccc2c1oc(=O)c(c2C)CC(=O)NC(C(=O)O)Cc1c[nH]c2c1cc(O)cc2
InChI:
InChI=1S/C25H24N2O8/c1-12-15-5-7-20(33-2)23(34-3)22(15)35-25(32)16(12)10-21(29)27-19(24(30)31)8-13-11-26-18-6-4-14(28)9-17(13)18/h4-7,9,11,19,26,28H,8,10H2,1-3H3,(H,27,29)(H,30,31)
InChIKey:
IUJYACJHDPWKMS-UHFFFAOYSA-N

Cite this record

CBID:210255 http://www.chembase.cn/molecule-210255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[2-(7,8-dimethoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
IUPAC Traditional name
2-[2-(7,8-dimethoxy-4-methyl-2-oxochromen-3-yl)acetamido]-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
PubChem SID
164266165
PubChem CID
4836432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4836432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  Acid pKa 3.378186 
H Acceptors H Donor
LogD (pH = 5.5) 0.093835555  LogD (pH = 7.4) -1.2090331 
Log P 2.2022932  Molar Refractivity 124.3643 cm3
Polarizability 48.94806 Å3 Polar Surface Area 147.18 Å2
Rotatable Bonds

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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