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2-(3,4-dimethoxyphenyl)-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one

ChemBase ID: 322512
Molecular Formular: C27H27N3O3
Molecular Mass: 441.52158
Monoisotopic Mass: 441.20524174
SMILES and InChIs

SMILES:
c12C(N(C(=O)Cc3cc(c(cc3)OC)OC)CCc1c1c([nH]2)cccc1)c1nc(ccc1)C
Canonical SMILES:
COc1cc(ccc1OC)CC(=O)N1CCc2c(C1c1cccc(n1)C)[nH]c1c2cccc1
InChI:
InChI=1S/C27H27N3O3/c1-17-7-6-10-22(28-17)27-26-20(19-8-4-5-9-21(19)29-26)13-14-30(27)25(31)16-18-11-12-23(32-2)24(15-18)33-3/h4-12,15,27,29H,13-14,16H2,1-3H3
InChIKey:
SGRHSIAVSBSXSJ-UHFFFAOYSA-N

Cite this record

CBID:322512 http://www.chembase.cn/molecule-322512.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3,4-dimethoxyphenyl)-1-[1-(6-methylpyridin-2-yl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethan-1-one
IUPAC Traditional name
2-(3,4-dimethoxyphenyl)-1-[1-(6-methylpyridin-2-yl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]ethanone
Synonyms
2-[(3,4-dimethoxyphenyl)acetyl]-1-(6-methyl-2-pyridinyl)-2,3,4,9-tetrahydro-1H-beta-carboline

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.144172  H Acceptors
H Donor LogD (pH = 5.5) 3.6226172 
LogD (pH = 7.4) 3.6504183  Log P 3.650785 
Molar Refractivity 127.0641 cm3 Polarizability 50.314198 Å3
Polar Surface Area 67.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.59  LOG S -6.44 
Polar Surface Area 67.45 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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