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164266126 molecular structure
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N-[2-(1H-indol-3-yl)ethyl]-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide

ChemBase ID: 210216
Molecular Formular: C29H24N4O
Molecular Mass: 444.52706
Monoisotopic Mass: 444.19501141
SMILES and InChIs

SMILES:
c12c(c3c([nH]1)cccc3)cc(nc2c1ccc(cc1)C)C(=O)NCCc1c[nH]c2c1cccc2
Canonical SMILES:
Cc1ccc(cc1)c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCc1c[nH]c2c1cccc2
InChI:
InChI=1S/C29H24N4O/c1-18-10-12-19(13-11-18)27-28-23(22-7-3-5-9-25(22)32-28)16-26(33-27)29(34)30-15-14-20-17-31-24-8-4-2-6-21(20)24/h2-13,16-17,31-32H,14-15H2,1H3,(H,30,34)
InChIKey:
AOCGKTOXQXHXSD-UHFFFAOYSA-N

Cite this record

CBID:210216 http://www.chembase.cn/molecule-210216.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(1H-indol-3-yl)ethyl]-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
IUPAC Traditional name
N-[2-(1H-indol-3-yl)ethyl]-1-(4-methylphenyl)-9H-pyrido[3,4-b]indole-3-carboxamide
PubChem SID
164266126
PubChem CID
5579439

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5579439 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.399852  H Acceptors
H Donor LogD (pH = 5.5) 5.9917674 
LogD (pH = 7.4) 5.9917693  Log P 5.991773 
Molar Refractivity 135.1779 cm3 Polarizability 56.483616 Å3
Polar Surface Area 73.57 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

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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