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2-[cyclopropyl(1H-indol-5-ylmethyl)amino]-N-(2-acetamidophenyl)acetamide
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ChemBase ID:
340648
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Molecular Formular:
C22H24N4O2
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Molecular Mass:
376.45156
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Monoisotopic Mass:
376.18992603
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SMILES and InChIs
SMILES:
N(C1CC1)(CC(=O)Nc1c(NC(=O)C)cccc1)Cc1cc2c([nH]cc2)cc1
Canonical SMILES:
O=C(Nc1ccccc1NC(=O)C)CN(C1CC1)Cc1ccc2c(c1)cc[nH]2
InChI:
InChI=1S/C22H24N4O2/c1-15(27)24-20-4-2-3-5-21(20)25-22(28)14-26(18-7-8-18)13-16-6-9-19-17(12-16)10-11-23-19/h2-6,9-12,18,23H,7-8,13-14H2,1H3,(H,24,27)(H,25,28)
InChIKey:
NUQSDAGGXHKYEH-UHFFFAOYSA-N
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Cite this record
CBID:340648 http://www.chembase.cn/molecule-340648.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[cyclopropyl(1H-indol-5-ylmethyl)amino]-N-(2-acetamidophenyl)acetamide
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IUPAC Traditional name
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2-[cyclopropyl(1H-indol-5-ylmethyl)amino]-N-(2-acetamidophenyl)acetamide
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Synonyms
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N-[2-(acetylamino)phenyl]-2-[cyclopropyl(1H-indol-5-ylmethyl)amino]acetamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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12.321701
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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0.89106494
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LogD (pH = 7.4)
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2.4017153
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Log P
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2.6289647
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Molar Refractivity
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112.1233 cm3
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Polarizability
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43.059162 Å3
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Polar Surface Area
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77.23 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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3
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Log P
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2.18
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LOG S
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-3.81
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Polar Surface Area
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77.23 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent