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

C45H38Cl2N8 — CID 44583481

IUPAC1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole
SMILESCc1c(C(c2ccccc2)c2c(C)n(Cc3cn(Cc4ccc(Cl)cc4)nn3)c3ccccc23)c2ccccc2n1Cc1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C45H38Cl2N8/c1-30-43(39-12-6-8-14-41(39)54(30)28-37-26-52(50-48-37)24-32-16-20-35(46)21-17-32)45(34-10-4-3-5-11-34)44-31(2)55(42-15-9-7-13-40(42)44)29-38-27-53(51-49-38)25-33-18-22-36(47)23-19-33/h3-23,26-27,45H,24-25,28-29H2,1-2H3
InChIKeyFUPJVNFQLFECCL-UHFFFAOYSA-N
MW761.76 g/mol
LogP10.08
Rot. Bonds11

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

1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole (PubChem CID 44583481) has the molecular formula C45H38Cl2N8 and a molecular weight of 761.76 g/mol. Its IUPAC name is 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole.

Molecular Properties

Compound Name1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole
PubChem CID44583481
Molecular FormulaC45H38Cl2N8
Molecular Weight761.76 g/mol
Exact Mass760.26
IUPAC Name1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole
SMILESCc1c(C(c2ccccc2)c2c(C)n(Cc3cn(Cc4ccc(Cl)cc4)nn3)c3ccccc23)c2ccccc2n1Cc1cn(Cc2ccc(Cl)cc2)nn1
InChIInChI=1S/C45H38Cl2N8/c1-30-43(39-12-6-8-14-41(39)54(30)28-37-26-52(50-48-37)24-32-16-20-35(46)21-17-32)45(34-10-4-3-5-11-34)44-31(2)55(42-15-9-7-13-40(42)44)29-38-27-53(51-49-38)25-33-18-22-36(47)23-19-33/h3-23,26-27,45H,24-25,28-29H2,1-2H3
InChIKeyFUPJVNFQLFECCL-UHFFFAOYSA-N
XLogP10.08
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.76
LogP ≤ 510.08
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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Related Compounds

9-[[1-[[4-[4-[[4-(Carbazol-9-ylmethyl)triazol-1-yl]methyl]phenyl]phenyl]methyl]triazol-4-yl]methyl]carbazole
CID 155544405
N,N'-bis[[9-[(3-chlorophenyl)methyl]pyrido[3,4-b]indol-1-yl]methyl]pentane-1,5-diamine;hydrochloride
CID 134131323
3-[[1-(4-chlorophenyl)triazol-4-yl]-(1H-indol-3-yl)methyl]-1H-indole
CID 145983932
2-Benzyl-9-(2-benzyl-6-chloropyrido[3,4-b]indol-2-ium-9-yl)-6-chloropyrido[3,4-b]indol-2-ium dibromide
CID 145985462
9-[[1-[[4-[[4-(Carbazol-9-ylmethyl)triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]methyl]carbazole
CID 155551077
1-(2-Chlorophenyl)-9-[6-[1-(2-chlorophenyl)pyrido[3,4-b]indol-9-yl]hexyl]pyrido[3,4-b]indole
CID 71539897
3-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]-(2-phenyl-1H-indol-3-yl)methyl]-2-phenyl-1H-indole
CID 25223544
3-[[3-(4-Chlorophenyl)-1-phenylpyrazol-4-yl]-(1-ethyl-2-phenylindol-3-yl)methyl]-1-ethyl-2-phenylindole
CID 44419627
1-[(1-Benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]indol-3-yl]-phenylmethyl]indole
CID 44511354
1-[[1-[(4-Chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]indol-3-yl]-phenylmethyl]indole
CID 44511356
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
1-[(1-Benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-5-bromoindol-3-yl]-phenylmethyl]-5-bromoindole
CID 44583477

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole?
The IUPAC name of 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole (CID 44583481) is 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole.
What is the SMILES notation for 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole?
The canonical SMILES for 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole is Cc1c(C(c2ccccc2)c2c(C)n(Cc3cn(Cc4ccc(Cl)cc4)nn3)c3ccccc23)c2ccccc2n1Cc1cn(Cc2ccc(Cl)cc2)nn1.
What is the InChIKey of 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole?
The InChIKey is FUPJVNFQLFECCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38Cl2N8/c1-30-43(39-12-6-8-14-41(39)54(30)28-37-26-52(50-48-37)24-32-16-20-35(46)21-17-32)45(34-10-4-3-5-11-34)44-31(2)55(42-15-9-7-13-40(42)44)29-38-27-53(51-49-38)25-33-18-22-36(47)23-19-33/h3-23,26-27,45H,24-25,28-29H2,1-2H3.
What are the key properties of 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole?
1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole has a molecular weight of 761.76 g/mol, XLogP of 10.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-3-[[1-[[1-[(4-chlorophenyl)methyl]triazol-4-yl]methyl]-2-methylindol-3-yl]-phenylmethyl]-2-methylindole is sourced from PubChem (CID 44583481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).