3-[2-[4-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole

C24H22Cl2N6 — CID 155519582

IUPAC3-[2-[4-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESClc1ccc(Cn2c(CCc3cnc[nH]3)nnc2CCc2c[nH]c3ccccc23)cc1Cl
InChIInChI=1S/C24H22Cl2N6/c25-20-8-5-16(11-21(20)26)14-32-23(30-31-24(32)10-7-18-13-27-15-29-18)9-6-17-12-28-22-4-2-1-3-19(17)22/h1-5,8,11-13,15,28H,6-7,9-10,14H2,(H,27,29)
InChIKeyJVMUTHYIVPUBTB-UHFFFAOYSA-N
MW465.39 g/mol
LogP5.41
Rot. Bonds8

About 3-[2-[4-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole

3-[2-[4-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (PubChem CID 155519582) has the molecular formula C24H22Cl2N6 and a molecular weight of 465.39 g/mol. Its IUPAC name is 3-[2-[4-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[4-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
PubChem CID155519582
Molecular FormulaC24H22Cl2N6
Molecular Weight465.39 g/mol
Exact Mass464.13
IUPAC Name3-[2-[4-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESClc1ccc(Cn2c(CCc3cnc[nH]3)nnc2CCc2c[nH]c3ccccc23)cc1Cl
InChIInChI=1S/C24H22Cl2N6/c25-20-8-5-16(11-21(20)26)14-32-23(30-31-24(32)10-7-18-13-27-15-29-18)9-6-17-12-28-22-4-2-1-3-19(17)22/h1-5,8,11-13,15,28H,6-7,9-10,14H2,(H,27,29)
InChIKeyJVMUTHYIVPUBTB-UHFFFAOYSA-N
XLogP5.41
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.39
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471730
6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471832
6-fluoro-3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471924
6-fluoro-3-[[4-[3-(1H-imidazol-5-yl)propyl]-5-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 142471936
3-{3-[4-(4-Chloro-benzyl)-piperazin-1-yl]-propyl}-5-[1,2,4]triazol-4-yl-1H-indole
CID 10741528
3-[[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 168272497
3-[[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168272821
3-[[5-[(3,4-dichlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
CID 168275406
3-[[5-[(3-chlorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
CID 168288485
3-{3-[4-(1H-Imidazol-2-ylmethyl)-piperazin-1-yl]-propyl}-5-[1,2,4]triazol-4-yl-1H-indole
CID 10548444
(R)-N-(1-(5-(2-(1H-indol-3-yl)ethyl)-4-(3,4-dichlorobenzyl)-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16114010
N-((R)-1-(4-(3,4-dichlorobenzyl)-5-phenethyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16204237

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[4-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (CID 155519582) is 3-[2-[4-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[4-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[4-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is Clc1ccc(Cn2c(CCc3cnc[nH]3)nnc2CCc2c[nH]c3ccccc23)cc1Cl.
What is the InChIKey of 3-[2-[4-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The InChIKey is JVMUTHYIVPUBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N6/c25-20-8-5-16(11-21(20)26)14-32-23(30-31-24(32)10-7-18-13-27-15-29-18)9-6-17-12-28-22-4-2-1-3-19(17)22/h1-5,8,11-13,15,28H,6-7,9-10,14H2,(H,27,29).
What are the key properties of 3-[2-[4-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
3-[2-[4-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole has a molecular weight of 465.39 g/mol, XLogP of 5.41, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(3,4-dichlorophenyl)methyl]-5-[2-(1H-imidazol-5-yl)ethyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is sourced from PubChem (CID 155519582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).