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1-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

ChemBase ID: 322275
Molecular Formular: C26H28N4O2
Molecular Mass: 428.52612
Monoisotopic Mass: 428.22122616
SMILES and InChIs

SMILES:
c12c(c3c([nH]1)cccc3)CCN(C2c1ccc(cc1)OCC)C(=O)CCn1c(ncc1)C
Canonical SMILES:
CCOc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)CCn1ccnc1C
InChI:
InChI=1S/C26H28N4O2/c1-3-32-20-10-8-19(9-11-20)26-25-22(21-6-4-5-7-23(21)28-25)12-16-30(26)24(31)13-15-29-17-14-27-18(29)2/h4-11,14,17,26,28H,3,12-13,15-16H2,1-2H3
InChIKey:
BJESYJVFMIGYKG-UHFFFAOYSA-N

Cite this record

CBID:322275 http://www.chembase.cn/molecule-322275.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-(4-ethoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
IUPAC Traditional name
1-[1-(4-ethoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(2-methylimidazol-1-yl)propan-1-one
Synonyms
1-(4-ethoxyphenyl)-2-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11266968 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.180313  H Acceptors
H Donor LogD (pH = 5.5) 2.3109539 
LogD (pH = 7.4) 3.0797095  Log P 3.3234239 
Molar Refractivity 125.1306 cm3 Polarizability 49.194393 Å3
Polar Surface Area 63.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.28  LOG S -6.37 
Polar Surface Area 63.15 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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