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164266154 molecular structure
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1-(2H-1,3-benzodioxol-5-yl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide

ChemBase ID: 210244
Molecular Formular: C24H21N3O4
Molecular Mass: 415.44124
Monoisotopic Mass: 415.15320617
SMILES and InChIs

SMILES:
c12c(c3c([nH]1)cccc3)cc(nc2c1cc2c(OCO2)cc1)C(=O)NCC1OCCC1
Canonical SMILES:
O=C(c1nc(c2ccc3c(c2)OCO3)c2c(c1)c1ccccc1[nH]2)NCC1CCCO1
InChI:
InChI=1S/C24H21N3O4/c28-24(25-12-15-4-3-9-29-15)19-11-17-16-5-1-2-6-18(16)26-23(17)22(27-19)14-7-8-20-21(10-14)31-13-30-20/h1-2,5-8,10-11,15,26H,3-4,9,12-13H2,(H,25,28)
InChIKey:
BOCPSOVBWPJVDJ-UHFFFAOYSA-N

Cite this record

CBID:210244 http://www.chembase.cn/molecule-210244.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2H-1,3-benzodioxol-5-yl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
IUPAC Traditional name
1-(2H-1,3-benzodioxol-5-yl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem SID
164266154
PubChem CID
6216819

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6216819 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.375677  H Acceptors
H Donor LogD (pH = 5.5) 3.408273 
LogD (pH = 7.4) 3.408274  Log P 3.4082782 
Molar Refractivity 113.7042 cm3 Polarizability 47.598003 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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