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164266157 molecular structure
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methyl 1-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxylate

ChemBase ID: 210247
Molecular Formular: C21H18N2O2
Molecular Mass: 330.37982
Monoisotopic Mass: 330.13682783
SMILES and InChIs

SMILES:
c12c([nH]c3c1cccc3)c(nc(c2)C(=O)OC)CCc1ccccc1
Canonical SMILES:
COC(=O)c1nc(CCc2ccccc2)c2c(c1)c1ccccc1[nH]2
InChI:
InChI=1S/C21H18N2O2/c1-25-21(24)19-13-16-15-9-5-6-10-17(15)23-20(16)18(22-19)12-11-14-7-3-2-4-8-14/h2-10,13,23H,11-12H2,1H3
InChIKey:
VMELSXHEVWBWAF-UHFFFAOYSA-N

Cite this record

CBID:210247 http://www.chembase.cn/molecule-210247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
IUPAC Traditional name
methyl 1-(2-phenylethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
PubChem SID
164266157
PubChem CID
5579500

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5579500 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.43733  H Acceptors
H Donor LogD (pH = 5.5) 4.472233 
LogD (pH = 7.4) 4.4728084  Log P 4.4728193 
Molar Refractivity 96.883 cm3 Polarizability 39.79065 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Rare Derivatives 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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