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164238316 molecular structure
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ethyl 2-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoate

ChemBase ID: 182406
Molecular Formular: C30H27N3O5
Molecular Mass: 509.55248
Monoisotopic Mass: 509.19507098
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)cccc2)C(C(=O)NC(C(=O)OCC)Cc1c[nH]c2c1cccc2)Cc1ccccc1
Canonical SMILES:
CCOC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(N1C(=O)c2c(C1=O)cccc2)Cc1ccccc1
InChI:
InChI=1S/C30H27N3O5/c1-2-38-30(37)25(17-20-18-31-24-15-9-8-12-21(20)24)32-27(34)26(16-19-10-4-3-5-11-19)33-28(35)22-13-6-7-14-23(22)29(33)36/h3-15,18,25-26,31H,2,16-17H2,1H3,(H,32,34)
InChIKey:
FCKZTIJDEVLPKU-UHFFFAOYSA-N

Cite this record

CBID:182406 http://www.chembase.cn/molecule-182406.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 2-[2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoate
IUPAC Traditional name
ethyl 2-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoate
PubChem SID
164238316
PubChem CID
3092540

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3092540 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.016395  H Acceptors
H Donor LogD (pH = 5.5) 4.3414445 
LogD (pH = 7.4) 4.341435  Log P 4.3414445 
Molar Refractivity 141.9296 cm3 Polarizability 55.21845 Å3
Polar Surface Area 108.57 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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