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(2S)-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-acetamidopropanamide

ChemBase ID: 320228
Molecular Formular: C22H25N3O2
Molecular Mass: 363.4528
Monoisotopic Mass: 363.19467706
SMILES and InChIs

SMILES:
c1([nH]c2c(c1C)cc(cc2CNC(=O)[C@@H](NC(=O)C)C)C)c1ccccc1
Canonical SMILES:
CC(=O)N[C@H](C(=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1)C
InChI:
InChI=1S/C22H25N3O2/c1-13-10-18(12-23-22(27)15(3)24-16(4)26)21-19(11-13)14(2)20(25-21)17-8-6-5-7-9-17/h5-11,15,25H,12H2,1-4H3,(H,23,27)(H,24,26)/t15-/m0/s1
InChIKey:
RDYWZPOJLFYSDF-HNNXBMFYSA-N

Cite this record

CBID:320228 http://www.chembase.cn/molecule-320228.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-acetamidopropanamide
IUPAC Traditional name
(2S)-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-acetamidopropanamide
Synonyms
(2S)-2-(acetylamino)-N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 10979498 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.157069  H Acceptors
H Donor LogD (pH = 5.5) 3.074173 
LogD (pH = 7.4) 3.0741725  Log P 3.0741732 
Molar Refractivity 107.4552 cm3 Polarizability 43.52001 Å3
Polar Surface Area 73.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.18  LOG S -4.57 
Polar Surface Area 73.99 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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