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acetic acid methyl 1-(4-methoxy-3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}phenyl)-1H,2H,3H,4H,4aH,9H,9aH-pyrido[3,4-b]indole-3-carboxylate
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ChemBase ID:
200662
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Molecular Formular:
C31H32N4O6S
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Molecular Mass:
588.67398
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Monoisotopic Mass:
588.20425576
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SMILES and InChIs
SMILES:
C12Nc3c(C1CC(NC2c1cc(c(cc1)OC)CSc1oc(nn1)c1ccccc1)C(=O)OC)cccc3.C(=O)(O)C
Canonical SMILES:
CC(=O)O.COC(=O)C1NC(c2ccc(c(c2)CSc2nnc(o2)c2ccccc2)OC)C2C(C1)c1ccccc1N2
InChI:
InChI=1S/C29H28N4O4S.C2H4O2/c1-35-24-13-12-18(14-19(24)16-38-29-33-32-27(37-29)17-8-4-3-5-9-17)25-26-21(15-23(31-25)28(34)36-2)20-10-6-7-11-22(20)30-26;1-2(3)4/h3-14,21,23,25-26,30-31H,15-16H2,1-2H3;1H3,(H,3,4)
InChIKey:
NDNYYPLFNIRBAW-UHFFFAOYSA-N
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Cite this record
CBID:200662 http://www.chembase.cn/molecule-200662.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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acetic acid methyl 1-(4-methoxy-3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}phenyl)-1H,2H,3H,4H,4aH,9H,9aH-pyrido[3,4-b]indole-3-carboxylate
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IUPAC Traditional name
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acetic acid methyl 1-(4-methoxy-3-{[(5-phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}phenyl)-1H,2H,3H,4H,4aH,9H,9aH-pyrido[3,4-b]indole-3-carboxylate
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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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19.191666
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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4.170734
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LogD (pH = 7.4)
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4.4689865
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Log P
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4.474491
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Molar Refractivity
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158.9622 cm3
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Polarizability
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57.206276 Å3
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Polar Surface Area
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98.51 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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false
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PATENTS
PATENTS
PubChem Patent
Google Patent