-
N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
-
ChemBase ID:
488962
-
Molecular Formular:
C17H20N2O3S
-
Molecular Mass:
332.4173
-
Monoisotopic Mass:
332.11946351
-
SMILES and InChIs
SMILES:
S1(=O)(=O)CC(C=C1)NC(=O)Cc1c([nH]c2c1c(ccc2C)C)C
Canonical SMILES:
O=C(Cc1c(C)[nH]c2c1c(C)ccc2C)NC1C=CS(=O)(=O)C1
InChI:
InChI=1S/C17H20N2O3S/c1-10-4-5-11(2)17-16(10)14(12(3)18-17)8-15(20)19-13-6-7-23(21,22)9-13/h4-7,13,18H,8-9H2,1-3H3,(H,19,20)
InChIKey:
YNOGIDFZQCYPQD-UHFFFAOYSA-N
-
Cite this record
CBID:488962 http://www.chembase.cn/molecule-488962.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
|
N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
|
|
|
IUPAC Traditional name
|
N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
|
|
|
Synonyms
|
N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-(2,4,7-trimethyl-1H-indol-3-yl)acetamide
|
|
|
DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
|
13.859401
|
H Acceptors
|
3
|
H Donor
|
2
|
LogD (pH = 5.5)
|
1.449142
|
LogD (pH = 7.4)
|
1.4491419
|
Log P
|
1.449142
|
Molar Refractivity
|
90.8642 cm3
|
Polarizability
|
36.274765 Å3
|
Polar Surface Area
|
79.03 Å2
|
Rotatable Bonds
|
3
|
Lipinski's Rule of Five
|
true
|
H Acceptors
|
3
|
H Donor
|
2
|
Log P
|
1.02
|
LOG S
|
-2.5
|
Polar Surface Area
|
79.03 Å2
|
Rotatable Bonds
|
3
|
PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent