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89592-45-0 molecular structure
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ethyl 4-methyl-5-(propan-2-yloxy)-9H-pyrido[3,4-b]indole-3-carboxylate

ChemBase ID: 130261
Molecular Formular: C18H20N2O3
Molecular Mass: 312.363
Monoisotopic Mass: 312.14739251
SMILES and InChIs

SMILES:
CCOC(=O)c1ncc2c(c1C)c1c([nH]2)cccc1OC(C)C
Canonical SMILES:
CCOC(=O)c1ncc2c(c1C)c1c(cccc1[nH]2)OC(C)C
InChI:
InChI=1S/C18H20N2O3/c1-5-22-18(21)17-11(4)15-13(9-19-17)20-12-7-6-8-14(16(12)15)23-10(2)3/h6-10,20H,5H2,1-4H3
InChIKey:
VMDUABMKBUKKPG-UHFFFAOYSA-N

Cite this record

CBID:130261 http://www.chembase.cn/molecule-130261.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-methyl-5-(propan-2-yloxy)-9H-pyrido[3,4-b]indole-3-carboxylate
IUPAC Traditional name
ethyl 5-isopropoxy-4-methyl-9H-pyrido[3,4-b]indole-3-carboxylate
Synonyms
ZK-93426
ethyl 4-methyl-5-propan-2-yloxy-9H-pyrido[5,4-b]indole-3-carboxylate
ZK-93426
CAS Number
89592-45-0
PubChem SID
162224541
PubChem CID
115210
CHEMBL
1271047
Chemspider ID
103086
Wikipedia Title
ZK-93426

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.051628  H Acceptors
H Donor LogD (pH = 5.5) 3.5436032 
LogD (pH = 7.4) 3.5484114  Log P 3.5484817 
Molar Refractivity 88.389 cm3 Polarizability 36.412132 Å3
Polar Surface Area 64.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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