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83910-44-5 molecular structure
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ethyl 6-(benzyloxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

ChemBase ID: 130260
Molecular Formular: C23H22N2O4
Molecular Mass: 390.43178
Monoisotopic Mass: 390.15795719
SMILES and InChIs

SMILES:
c1ccccc1COc1ccc2c(c1)c1c([nH]2)cnc(C(=O)OCC)c1COC
Canonical SMILES:
COCc1c(ncc2c1c1cc(OCc3ccccc3)ccc1[nH]2)C(=O)OCC
InChI:
InChI=1S/C23H22N2O4/c1-3-28-23(26)22-18(14-27-2)21-17-11-16(29-13-15-7-5-4-6-8-15)9-10-19(17)25-20(21)12-24-22/h4-12,25H,3,13-14H2,1-2H3
InChIKey:
ALBKMJDFBZVHAK-UHFFFAOYSA-N

Cite this record

CBID:130260 http://www.chembase.cn/molecule-130260.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 6-(benzyloxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
IUPAC Traditional name
ethyl 6-(benzyloxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
Synonyms
ZK-93423
CAS Number
83910-44-5
PubChem SID
162224540
PubChem CID
121926
Chemspider ID
108771
Wikipedia Title
ZK-93423

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.724037  H Acceptors
H Donor LogD (pH = 5.5) 3.861763 
LogD (pH = 7.4) 3.861907  Log P 3.861927 
Molar Refractivity 110.3601 cm3 Polarizability 44.92248 Å3
Polar Surface Area 73.44 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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DETAILS

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