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10a-[(E)-2-[3-methoxy-4-(pentyloxy)phenyl]ethenyl]-8,10,10-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
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ChemBase ID:
210111
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Molecular Formular:
C28H36N2O3
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Molecular Mass:
448.59704
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Monoisotopic Mass:
448.27259302
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SMILES and InChIs
SMILES:
C12(N(c3c(C1(C)C)cc(cc3)C)CCC(=O)N2)/C=C/c1cc(c(cc1)OCCCCC)OC
Canonical SMILES:
CCCCCOc1ccc(cc1OC)/C=C/C12NC(=O)CCN1c1c(C2(C)C)cc(cc1)C
InChI:
InChI=1S/C28H36N2O3/c1-6-7-8-17-33-24-12-10-21(19-25(24)32-5)13-15-28-27(3,4)22-18-20(2)9-11-23(22)30(28)16-14-26(31)29-28/h9-13,15,18-19H,6-8,14,16-17H2,1-5H3,(H,29,31)/b15-13+
InChIKey:
AMLCWOLXQKHUPA-FYWRMAATSA-N
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Cite this record
CBID:210111 http://www.chembase.cn/molecule-210111.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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10a-[(E)-2-[3-methoxy-4-(pentyloxy)phenyl]ethenyl]-8,10,10-trimethyl-1H,2H,3H,4H,10H,10aH-pyrimido[1,2-a]indol-2-one
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IUPAC Traditional name
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10a-[(E)-2-[3-methoxy-4-(pentyloxy)phenyl]ethenyl]-8,10,10-trimethyl-1H,3H,4H-pyrimido[1,2-a]indol-2-one
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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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10.9412565
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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6.6854753
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LogD (pH = 7.4)
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6.685366
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Log P
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6.685477
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Molar Refractivity
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134.4184 cm3
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Polarizability
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51.389072 Å3
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Polar Surface Area
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50.8 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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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent