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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
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ChemBase ID:
182406
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Molecular Formular:
C30H27N3O5
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Molecular Mass:
509.55248
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Monoisotopic Mass:
509.19507098
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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
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Cite this record
CBID:182406 http://www.chembase.cn/molecule-182406.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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ethyl 2-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanamido]-3-(1H-indol-3-yl)propanoate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.016395
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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4.3414445
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LogD (pH = 7.4)
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4.341435
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Log P
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4.3414445
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Molar Refractivity
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141.9296 cm3
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Polarizability
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55.21845 Å3
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Polar Surface Area
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108.57 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Rare Derivatives of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent