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1-(2H-1,3-benzodioxol-5-yl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
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ChemBase ID:
210244
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Molecular Formular:
C24H21N3O4
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Molecular Mass:
415.44124
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Monoisotopic Mass:
415.15320617
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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
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Cite this record
CBID:210244 http://www.chembase.cn/molecule-210244.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(2H-1,3-benzodioxol-5-yl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
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IUPAC Traditional name
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1-(2H-1,3-benzodioxol-5-yl)-N-(oxolan-2-ylmethyl)-9H-pyrido[3,4-b]indole-3-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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12.375677
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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3.408273
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LogD (pH = 7.4)
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3.408274
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Log P
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3.4082782
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Molar Refractivity
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113.7042 cm3
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Polarizability
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47.598003 Å3
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Polar Surface Area
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85.47 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent