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164266030 molecular structure
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1-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)-9H-pyrido[3,4-b]indole-3-carboxamide

ChemBase ID: 210120
Molecular Formular: C25H27N3O3
Molecular Mass: 417.50018
Monoisotopic Mass: 417.20524174
SMILES and InChIs

SMILES:
c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCC(C)C)c1c(ccc(c1)OC)OC
Canonical SMILES:
COc1ccc(cc1c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCC(C)C)OC
InChI:
InChI=1S/C25H27N3O3/c1-15(2)11-12-26-25(29)21-14-18-17-7-5-6-8-20(17)27-23(18)24(28-21)19-13-16(30-3)9-10-22(19)31-4/h5-10,13-15,27H,11-12H2,1-4H3,(H,26,29)
InChIKey:
BVMWFRDJLKZYJO-UHFFFAOYSA-N

Cite this record

CBID:210120 http://www.chembase.cn/molecule-210120.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)-9H-pyrido[3,4-b]indole-3-carboxamide
IUPAC Traditional name
1-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem SID
164266030
PubChem CID
5579299

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5579299 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.16469  H Acceptors
H Donor LogD (pH = 5.5) 4.66203 
LogD (pH = 7.4) 4.6620245  Log P 4.662031 
Molar Refractivity 121.0312 cm3 Polarizability 50.277832 Å3
Polar Surface Area 76.24 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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