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164266228 molecular structure
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1-(2,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3-carboxamide

ChemBase ID: 210318
Molecular Formular: C28H25N3O4
Molecular Mass: 467.5158
Monoisotopic Mass: 467.1845063
SMILES and InChIs

SMILES:
c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCc1ccc(cc1)OC)c1c(cc(cc1)OC)OC
Canonical SMILES:
COc1ccc(cc1)CNC(=O)c1nc(c2ccc(cc2OC)OC)c2c(c1)c1ccccc1[nH]2
InChI:
InChI=1S/C28H25N3O4/c1-33-18-10-8-17(9-11-18)16-29-28(32)24-15-22-20-6-4-5-7-23(20)30-27(22)26(31-24)21-13-12-19(34-2)14-25(21)35-3/h4-15,30H,16H2,1-3H3,(H,29,32)
InChIKey:
KFBLEOUQHVKKAI-UHFFFAOYSA-N

Cite this record

CBID:210318 http://www.chembase.cn/molecule-210318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3-carboxamide
IUPAC Traditional name
1-(2,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem SID
164266228
PubChem CID
5579641

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5579641 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.232585  H Acceptors
H Donor LogD (pH = 5.5) 4.6179137 
LogD (pH = 7.4) 4.6179094  Log P 4.617915 
Molar Refractivity 133.6848 cm3 Polarizability 54.999363 Å3
Polar Surface Area 85.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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