3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole

C45H37Cl3N8 — CID 44583484

IUPAC3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole
SMILESCc1c(C(c2ccc(Cl)cc2)c2c(C)n(Cc3cn(Cc4ccc(Cl)cc4)nn3)c3ccccc23)c2ccccc2n1Cc1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C45H37Cl3N8/c1-29-43(39-7-3-5-9-41(39)55(29)27-37-25-53(51-49-37)23-31-11-17-34(46)18-12-31)45(33-15-21-36(48)22-16-33)44-30(2)56(42-10-6-4-8-40(42)44)28-38-26-54(52-50-38)24-32-13-19-35(47)20-14-32/h3-22,25-26,45H,23-24,27-28H2,1-2H3
InChIKeyUJHRHXQDAJTOCA-UHFFFAOYSA-N
MW796.21 g/mol
LogP10.73
Rot. Bonds11

About 3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole

3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole (PubChem CID 44583484) has the molecular formula C45H37Cl3N8 and a molecular weight of 796.21 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole.

Molecular Properties

Compound Name3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole
PubChem CID44583484
Molecular FormulaC45H37Cl3N8
Molecular Weight796.21 g/mol
Exact Mass794.22
IUPAC Name3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole
SMILESCc1c(C(c2ccc(Cl)cc2)c2c(C)n(Cc3cn(Cc4ccc(Cl)cc4)nn3)c3ccccc23)c2ccccc2n1Cc1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C45H37Cl3N8/c1-29-43(39-7-3-5-9-41(39)55(29)27-37-25-53(51-49-37)23-31-11-17-34(46)18-12-31)45(33-15-21-36(48)22-16-33)44-30(2)56(42-10-6-4-8-40(42)44)28-38-26-54(52-50-38)24-32-13-19-35(47)20-14-32/h3-22,25-26,45H,23-24,27-28H2,1-2H3
InChIKeyUJHRHXQDAJTOCA-UHFFFAOYSA-N
XLogP10.73
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.21
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole?
The IUPAC name of 3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole (CID 44583484) is 3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole.
What is the SMILES notation for 3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole?
The canonical SMILES for 3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole is Cc1c(C(c2ccc(Cl)cc2)c2c(C)n(Cc3cn(Cc4ccc(Cl)cc4)nn3)c3ccccc23)c2ccccc2n1Cc1cn(Cc2ccc(Cl)cc2)nn1.
What is the InChIKey of 3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole?
The InChIKey is UJHRHXQDAJTOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37Cl3N8/c1-29-43(39-7-3-5-9-41(39)55(29)27-37-25-53(51-49-37)23-31-11-17-34(46)18-12-31)45(33-15-21-36(48)22-16-33)44-30(2)56(42-10-6-4-8-40(42)44)28-38-26-54(52-50-38)24-32-13-19-35(47)20-14-32/h3-22,25-26,45H,23-24,27-28H2,1-2H3.
What are the key properties of 3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole?
3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole has a molecular weight of 796.21 g/mol, XLogP of 10.73, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)-[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]methyl]-1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindole is sourced from PubChem (CID 44583484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).