3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole

C44H38Cl2N6S — CID 142471690

IUPAC3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESClc1ccc(CSc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1Cl
InChIInChI=1S/C44H38Cl2N6S/c45-39-24-22-32(27-40(39)46)30-53-43-50-49-42(25-23-33-28-47-41-21-11-10-20-38(33)41)52(43)26-12-19-37-29-51(31-48-37)44(34-13-4-1-5-14-34,35-15-6-2-7-16-35)36-17-8-3-9-18-36/h1-11,13-18,20-22,24,27-29,31,47H,12,19,23,25-26,30H2
InChIKeyITKMCSKCKXPAOB-UHFFFAOYSA-N
MW753.80 g/mol
LogP10.81
Rot. Bonds14

About 3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole

3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (PubChem CID 142471690) has the molecular formula C44H38Cl2N6S and a molecular weight of 753.80 g/mol. Its IUPAC name is 3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
PubChem CID142471690
Molecular FormulaC44H38Cl2N6S
Molecular Weight753.80 g/mol
Exact Mass752.23
IUPAC Name3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESClc1ccc(CSc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1Cl
InChIInChI=1S/C44H38Cl2N6S/c45-39-24-22-32(27-40(39)46)30-53-43-50-49-42(25-23-33-28-47-41-21-11-10-20-38(33)41)52(43)26-12-19-37-29-51(31-48-37)44(34-13-4-1-5-14-34,35-15-6-2-7-16-35)36-17-8-3-9-18-36/h1-11,13-18,20-22,24,27-29,31,47H,12,19,23,25-26,30H2
InChIKeyITKMCSKCKXPAOB-UHFFFAOYSA-N
XLogP10.81
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.80
LogP ≤ 510.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole 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 3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (CID 142471690) is 3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is Clc1ccc(CSc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cn2)cc1Cl.
What is the InChIKey of 3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The InChIKey is ITKMCSKCKXPAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38Cl2N6S/c45-39-24-22-32(27-40(39)46)30-53-43-50-49-42(25-23-33-28-47-41-21-11-10-20-38(33)41)52(43)26-12-19-37-29-51(31-48-37)44(34-13-4-1-5-14-34,35-15-6-2-7-16-35)36-17-8-3-9-18-36/h1-11,13-18,20-22,24,27-29,31,47H,12,19,23,25-26,30H2.
What are the key properties of 3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole has a molecular weight of 753.80 g/mol, XLogP of 10.81, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is sourced from PubChem (CID 142471690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).