1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-(4-methoxyphenyl)methyl]indole

C44H38N8O — CID 44583473

IUPAC1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-(4-methoxyphenyl)methyl]indole
SMILESCOc1ccc(C(c2cn(Cc3cn(Cc4ccccc4)nn3)c3ccccc23)c2cn(Cc3cn(Cc4ccccc4)nn3)c3ccccc23)cc1
InChIInChI=1S/C44H38N8O/c1-53-37-22-20-34(21-23-37)44(40-30-49(42-18-10-8-16-38(40)42)26-35-28-51(47-45-35)24-32-12-4-2-5-13-32)41-31-50(43-19-11-9-17-39(41)43)27-36-29-52(48-46-36)25-33-14-6-3-7-15-33/h2-23,28-31,44H,24-27H2,1H3
InChIKeyIZFARCOUUPUWAU-UHFFFAOYSA-N
MW694.84 g/mol
LogP8.16
Rot. Bonds12

About 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-(4-methoxyphenyl)methyl]indole

1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-(4-methoxyphenyl)methyl]indole (PubChem CID 44583473) has the molecular formula C44H38N8O and a molecular weight of 694.84 g/mol. Its IUPAC name is 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-(4-methoxyphenyl)methyl]indole.

Molecular Properties

Compound Name1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-(4-methoxyphenyl)methyl]indole
PubChem CID44583473
Molecular FormulaC44H38N8O
Molecular Weight694.84 g/mol
Exact Mass694.32
IUPAC Name1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-(4-methoxyphenyl)methyl]indole
SMILESCOc1ccc(C(c2cn(Cc3cn(Cc4ccccc4)nn3)c3ccccc23)c2cn(Cc3cn(Cc4ccccc4)nn3)c3ccccc23)cc1
InChIInChI=1S/C44H38N8O/c1-53-37-22-20-34(21-23-37)44(40-30-49(42-18-10-8-16-38(40)42)26-35-28-51(47-45-35)24-32-12-4-2-5-13-32)41-31-50(43-19-11-9-17-39(41)43)27-36-29-52(48-46-36)25-33-14-6-3-7-15-33/h2-23,28-31,44H,24-27H2,1H3
InChIKeyIZFARCOUUPUWAU-UHFFFAOYSA-N
XLogP8.16
TPSA80.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.84
LogP ≤ 58.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-(4-methoxyphenyl)methyl]indole?
The IUPAC name of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-(4-methoxyphenyl)methyl]indole (CID 44583473) is 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-(4-methoxyphenyl)methyl]indole.
What is the SMILES notation for 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-(4-methoxyphenyl)methyl]indole?
The canonical SMILES for 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-(4-methoxyphenyl)methyl]indole is COc1ccc(C(c2cn(Cc3cn(Cc4ccccc4)nn3)c3ccccc23)c2cn(Cc3cn(Cc4ccccc4)nn3)c3ccccc23)cc1.
What is the InChIKey of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-(4-methoxyphenyl)methyl]indole?
The InChIKey is IZFARCOUUPUWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N8O/c1-53-37-22-20-34(21-23-37)44(40-30-49(42-18-10-8-16-38(40)42)26-35-28-51(47-45-35)24-32-12-4-2-5-13-32)41-31-50(43-19-11-9-17-39(41)43)27-36-29-52(48-46-36)25-33-14-6-3-7-15-33/h2-23,28-31,44H,24-27H2,1H3.
What are the key properties of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-(4-methoxyphenyl)methyl]indole?
1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-(4-methoxyphenyl)methyl]indole has a molecular weight of 694.84 g/mol, XLogP of 8.16, 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]indol-3-yl]-(4-methoxyphenyl)methyl]indole is sourced from PubChem (CID 44583473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).