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N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide
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ChemBase ID:
350055
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Molecular Formular:
C19H21N3O2S
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Molecular Mass:
355.45394
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Monoisotopic Mass:
355.13544793
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SMILES and InChIs
SMILES:
c1(n(c2c(c1)cc(cc2)OC)C)C(=O)NCCc1nc2c(s1)CCC2
Canonical SMILES:
COc1ccc2c(c1)cc(n2C)C(=O)NCCc1sc2c(n1)CCC2
InChI:
InChI=1S/C19H21N3O2S/c1-22-15-7-6-13(24-2)10-12(15)11-16(22)19(23)20-9-8-18-21-14-4-3-5-17(14)25-18/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,20,23)
InChIKey:
SEMMPWQUMZSONE-UHFFFAOYSA-N
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Cite this record
CBID:350055 http://www.chembase.cn/molecule-350055.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-methoxy-1-methyl-1H-indole-2-carboxamide
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IUPAC Traditional name
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N-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-5-methoxy-1-methylindole-2-carboxamide
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Synonyms
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N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-5-methoxy-1-methyl-1H-indole-2-carboxamide
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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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15.985418
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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2.83902
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LogD (pH = 7.4)
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2.839806
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Log P
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2.839816
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Molar Refractivity
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98.5999 cm3
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Polarizability
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38.328716 Å3
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Polar Surface Area
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56.15 Å2
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Rotatable Bonds
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5
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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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1
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Log P
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3.04
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LOG S
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-4.39
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Polar Surface Area
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56.15 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent