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1-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
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ChemBase ID:
195686
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Molecular Formular:
C26H25NO4
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Molecular Mass:
415.481
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Monoisotopic Mass:
415.17835829
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SMILES and InChIs
SMILES:
c1(c(n(c2c1cccc2)C)C)C(=O)COc1c2c3c(c(=O)oc2cc(c1)C)CCCC3
Canonical SMILES:
Cc1cc(OCC(=O)c2c3ccccc3n(c2C)C)c2c(c1)oc(=O)c1c2CCCC1
InChI:
InChI=1S/C26H25NO4/c1-15-12-22(25-17-8-4-5-9-18(17)26(29)31-23(25)13-15)30-14-21(28)24-16(2)27(3)20-11-7-6-10-19(20)24/h6-7,10-13H,4-5,8-9,14H2,1-3H3
InChIKey:
WKJSEKKLCQGETN-UHFFFAOYSA-N
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Cite this record
CBID:195686 http://www.chembase.cn/molecule-195686.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[2-(1,2-dimethyl-1H-indol-3-yl)-2-oxoethoxy]-3-methyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-6-one
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IUPAC Traditional name
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1-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-3-methyl-7H,8H,9H,10H-cyclohexa[c]chromen-6-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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16.419628
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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5.013688
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LogD (pH = 7.4)
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5.013688
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Log P
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5.013688
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Molar Refractivity
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120.1265 cm3
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Polarizability
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46.846466 Å3
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Polar Surface Area
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57.53 Å2
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Rotatable Bonds
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4
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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