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

C45H39ClN8 — CID 44583483

IUPAC1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole
SMILESCc1c(C(c2ccc(Cl)cc2)c2c(C)n(Cc3cn(Cc4ccccc4)nn3)c3ccccc23)c2ccccc2n1Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C45H39ClN8/c1-31-43(39-17-9-11-19-41(39)53(31)29-37-27-51(49-47-37)25-33-13-5-3-6-14-33)45(35-21-23-36(46)24-22-35)44-32(2)54(42-20-12-10-18-40(42)44)30-38-28-52(50-48-38)26-34-15-7-4-8-16-34/h3-24,27-28,45H,25-26,29-30H2,1-2H3
InChIKeyIIIGUODOHAKSNJ-UHFFFAOYSA-N
MW727.32 g/mol
LogP9.42
Rot. Bonds11

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

1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole (PubChem CID 44583483) has the molecular formula C45H39ClN8 and a molecular weight of 727.32 g/mol. Its IUPAC name is 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole.

Molecular Properties

Compound Name1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole
PubChem CID44583483
Molecular FormulaC45H39ClN8
Molecular Weight727.32 g/mol
Exact Mass726.30
IUPAC Name1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole
SMILESCc1c(C(c2ccc(Cl)cc2)c2c(C)n(Cc3cn(Cc4ccccc4)nn3)c3ccccc23)c2ccccc2n1Cc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C45H39ClN8/c1-31-43(39-17-9-11-19-41(39)53(31)29-37-27-51(49-47-37)25-33-13-5-3-6-14-33)45(35-21-23-36(46)24-22-35)44-32(2)54(42-20-12-10-18-40(42)44)30-38-28-52(50-48-38)26-34-15-7-4-8-16-34/h3-24,27-28,45H,25-26,29-30H2,1-2H3
InChIKeyIIIGUODOHAKSNJ-UHFFFAOYSA-N
XLogP9.42
TPSA71.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.32
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole?
The IUPAC name of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole (CID 44583483) is 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole.
What is the SMILES notation for 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole?
The canonical SMILES for 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole is Cc1c(C(c2ccc(Cl)cc2)c2c(C)n(Cc3cn(Cc4ccccc4)nn3)c3ccccc23)c2ccccc2n1Cc1cn(Cc2ccccc2)nn1.
What is the InChIKey of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole?
The InChIKey is IIIGUODOHAKSNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39ClN8/c1-31-43(39-17-9-11-19-41(39)53(31)29-37-27-51(49-47-37)25-33-13-5-3-6-14-33)45(35-21-23-36(46)24-22-35)44-32(2)54(42-20-12-10-18-40(42)44)30-38-28-52(50-48-38)26-34-15-7-4-8-16-34/h3-24,27-28,45H,25-26,29-30H2,1-2H3.
What are the key properties of 1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole?
1-[(1-benzyltriazol-4-yl)methyl]-3-[[1-[(1-benzyltriazol-4-yl)methyl]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole has a molecular weight of 727.32 g/mol, XLogP of 9.42, 11 rotatable bonds, 0 hydrogen bond donors, and 8 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]-2-methylindol-3-yl]-(4-chlorophenyl)methyl]-2-methylindole is sourced from PubChem (CID 44583483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).