Molecule

ID:663683

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₁ClN₄
Molecular Mass
376.88194
Exact Mass
376.14547437
Charge
0
InChI
InChI=1S/C22H21ClN4/c1-14-20(25-13-24-14)12-27-10-9-18-17-7-2-3-8-19(17)26-21(18)22(27)15-5-4-6-16(23)11-15/h2-8,11,13,22,26H,9-10,12H2,1H3,(H,24,25)
InChIKey
TVPPPNSBHVMOKX-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)C1N(CCc2c1[nH]c1c2cccc1)Cc1[nH]cnc1C
Isomeric Smiles
c12c(c3c([nH]1)cccc3)CCN(C2c1cc(Cl)ccc1)Cc1c(nc[nH]1)C
Calculated Properties
JChem
Acid pKa
14.052319
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1650429
LogD (pH = 7.4)
3.971184
Log P
4.0189533
Molar Refractivity
109.9983
Polarizability
43.264935
Polar Surface Area
47.71
Rotatable Bonds
3
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
2
H Donor
2
Log P
4.34
LOG S
-5.06
Polar Surface Area
47.71
Rotatable Bonds
3
Data Source
Commercial Catalog
Names and Identifiers
Synonyms
1-(3-chlorophenyl)-2-[(4-methyl-1H-imidazol-5-yl)methyl]-2,3,4,9-tetrahydro-1H-beta-carboline
IUPAC name
5-{[1-(3-chlorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-4-methyl-1H-imidazole
IUPAC Traditional name
4-{[1-(3-chlorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]methyl}-5-methyl-3H-imidazole
Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity