1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole

C44H36Br2N8O — CID 44583479

IUPAC1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole
SMILESCOc1ccc(C(c2cn(Cc3cn(Cc4ccccc4)nn3)c3ccc(Br)cc23)c2cn(Cc3cn(Cc4ccccc4)nn3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C44H36Br2N8O/c1-55-37-16-12-32(13-17-37)44(40-28-51(42-18-14-33(45)20-38(40)42)24-35-26-53(49-47-35)22-30-8-4-2-5-9-30)41-29-52(43-19-15-34(46)21-39(41)43)25-36-27-54(50-48-36)23-31-10-6-3-7-11-31/h2-21,26-29,44H,22-25H2,1H3
InChIKeyOUNBTHXCFXGBIR-UHFFFAOYSA-N
MW852.63 g/mol
LogP9.69
Rot. Bonds12

About 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole

1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole (PubChem CID 44583479) has the molecular formula C44H36Br2N8O and a molecular weight of 852.63 g/mol. Its IUPAC name is 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole.

Molecular Properties

Compound Name1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole
PubChem CID44583479
Molecular FormulaC44H36Br2N8O
Molecular Weight852.63 g/mol
Exact Mass850.14
IUPAC Name1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole
SMILESCOc1ccc(C(c2cn(Cc3cn(Cc4ccccc4)nn3)c3ccc(Br)cc23)c2cn(Cc3cn(Cc4ccccc4)nn3)c3ccc(Br)cc23)cc1
InChIInChI=1S/C44H36Br2N8O/c1-55-37-16-12-32(13-17-37)44(40-28-51(42-18-14-33(45)20-38(40)42)24-35-26-53(49-47-35)22-30-8-4-2-5-9-30)41-29-52(43-19-15-34(46)21-39(41)43)25-36-27-54(50-48-36)23-31-10-6-3-7-11-31/h2-21,26-29,44H,22-25H2,1H3
InChIKeyOUNBTHXCFXGBIR-UHFFFAOYSA-N
XLogP9.69
TPSA80.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.63
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole with MolForge

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Related Compounds

3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]indole
CID 44583476
10-[(1-benzyltriazol-4-yl)methyl]-2-methoxyacridin-9-one
CID 118732412
1-benzyl-3-[(1-benzylindol-3-yl)-(5-methoxy-2-pyridinyl)methyl]indole
CID 10602364
1-benzyl-4-[2-(4-methoxy-2-methylphenyl)propyl]triazole
CID 112719043
1-benzyl-4-[2-(4-ethoxyphenyl)propyl]triazole
CID 112718617
1-benzyl-4-(4-methoxyphenyl)triazole
CID 159416522
2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]isoindole-1,3-dione
CID 134941621
5-bromo-1-[(4-methoxyphenyl)methyl]-3-phenylindazole
CID 162528409
(3S)-7-bromo-2-[[1-[(4-methoxyphenyl)methyl]triazol-4-yl]methyl]-3-phenyl-3,4-dihydro-5,1λ6,2-benzoxathiazepine 1,1-dioxide
CID 51359732
1-benzyl-4-[2-(3,4-dimethylphenyl)propyl]triazole
CID 112717972
1-benzyl-4-[4-(4-methoxy-2-methylphenyl)butyl]triazole
CID 69346797
1-[(4-methoxyphenyl)methyl]-N,N-diphenyltriazol-4-amine
CID 177499742

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole?
The IUPAC name of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole (CID 44583479) is 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole.
What is the SMILES notation for 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole?
The canonical SMILES for 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole is COc1ccc(C(c2cn(Cc3cn(Cc4ccccc4)nn3)c3ccc(Br)cc23)c2cn(Cc3cn(Cc4ccccc4)nn3)c3ccc(Br)cc23)cc1.
What is the InChIKey of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole?
The InChIKey is OUNBTHXCFXGBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36Br2N8O/c1-55-37-16-12-32(13-17-37)44(40-28-51(42-18-14-33(45)20-38(40)42)24-35-26-53(49-47-35)22-30-8-4-2-5-9-30)41-29-52(43-19-15-34(46)21-39(41)43)25-36-27-54(50-48-36)23-31-10-6-3-7-11-31/h2-21,26-29,44H,22-25H2,1H3.
What are the key properties of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole?
1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole has a molecular weight of 852.63 g/mol, XLogP of 9.69, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-(4-methoxyphenyl)methyl]-5-bromoindole is sourced from PubChem (CID 44583479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).