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164266035 molecular structure
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1-(2,5-dimethoxyphenyl)-N-(5-hydroxypentyl)-9H-pyrido[3,4-b]indole-3-carboxamide

ChemBase ID: 210125
Molecular Formular: C25H27N3O4
Molecular Mass: 433.49958
Monoisotopic Mass: 433.20015636
SMILES and InChIs

SMILES:
c12c(nc(cc1c1c([nH]2)cccc1)C(=O)NCCCCCO)c1c(ccc(c1)OC)OC
Canonical SMILES:
OCCCCCNC(=O)c1nc(c2cc(OC)ccc2OC)c2c(c1)c1ccccc1[nH]2
InChI:
InChI=1S/C25H27N3O4/c1-31-16-10-11-22(32-2)19(14-16)24-23-18(17-8-4-5-9-20(17)27-23)15-21(28-24)25(30)26-12-6-3-7-13-29/h4-5,8-11,14-15,27,29H,3,6-7,12-13H2,1-2H3,(H,26,30)
InChIKey:
ZAMWHHWAEZQGBO-UHFFFAOYSA-N

Cite this record

CBID:210125 http://www.chembase.cn/molecule-210125.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,5-dimethoxyphenyl)-N-(5-hydroxypentyl)-9H-pyrido[3,4-b]indole-3-carboxamide
IUPAC Traditional name
1-(2,5-dimethoxyphenyl)-N-(5-hydroxypentyl)-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem SID
164266035
PubChem CID
5579304

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5579304 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.164696  H Acceptors
H Donor LogD (pH = 5.5) 3.3829012 
LogD (pH = 7.4) 3.3828957  Log P 3.3829021 
Molar Refractivity 123.0123 cm3 Polarizability 50.852924 Å3
Polar Surface Area 96.47 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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INTERNET

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