3-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole

C41H41FN6 — CID 142471855

IUPAC3-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
SMILESCC(C)(C)Cc1nnc(Cc2c[nH]c3cc(F)ccc23)n1CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C41H41FN6/c1-40(2,3)26-39-46-45-38(24-30-27-43-37-25-34(42)21-22-36(30)37)48(39)23-13-20-35-28-47(29-44-35)41(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-19,21-22,25,27-29,43H,13,20,23-24,26H2,1-3H3
InChIKeyIXVFPEFMSBSJJB-UHFFFAOYSA-N
MW636.82 g/mol
LogP8.75
Rot. Bonds11

About 3-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole

3-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole (PubChem CID 142471855) has the molecular formula C41H41FN6 and a molecular weight of 636.82 g/mol. Its IUPAC name is 3-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole.

Molecular Properties

Compound Name3-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
PubChem CID142471855
Molecular FormulaC41H41FN6
Molecular Weight636.82 g/mol
Exact Mass636.34
IUPAC Name3-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole
SMILESCC(C)(C)Cc1nnc(Cc2c[nH]c3cc(F)ccc23)n1CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIInChI=1S/C41H41FN6/c1-40(2,3)26-39-46-45-38(24-30-27-43-37-25-34(42)21-22-36(30)37)48(39)23-13-20-35-28-47(29-44-35)41(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-19,21-22,25,27-29,43H,13,20,23-24,26H2,1-3H3
InChIKeyIXVFPEFMSBSJJB-UHFFFAOYSA-N
XLogP8.75
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.82
LogP ≤ 58.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-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-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole?
The IUPAC name of 3-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole (CID 142471855) is 3-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole.
What is the SMILES notation for 3-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole?
The canonical SMILES for 3-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole is CC(C)(C)Cc1nnc(Cc2c[nH]c3cc(F)ccc23)n1CCCc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1.
What is the InChIKey of 3-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole?
The InChIKey is IXVFPEFMSBSJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41FN6/c1-40(2,3)26-39-46-45-38(24-30-27-43-37-25-34(42)21-22-36(30)37)48(39)23-13-20-35-28-47(29-44-35)41(31-14-7-4-8-15-31,32-16-9-5-10-17-32)33-18-11-6-12-19-33/h4-12,14-19,21-22,25,27-29,43H,13,20,23-24,26H2,1-3H3.
What are the key properties of 3-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole?
3-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole has a molecular weight of 636.82 g/mol, XLogP of 8.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2,2-dimethylpropyl)-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-6-fluoro-1H-indole is sourced from PubChem (CID 142471855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).