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

C45H37F2N7 — CID 142471870

IUPAC6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESFc1ccc2c(Cc3nnc(Cc4c[nH]c5cc(F)ccc45)n3CCCc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)c[nH]c2c1
InChIInChI=1S/C45H37F2N7/c46-36-18-20-39-31(27-48-41(39)25-36)23-43-51-52-44(24-32-28-49-42-26-37(47)19-21-40(32)42)54(43)22-10-17-38-29-53(30-50-38)45(33-11-4-1-5-12-33,34-13-6-2-7-14-34)35-15-8-3-9-16-35/h1-9,11-16,18-21,25-30,48-49H,10,17,22-24H2
InChIKeyLOPHAYMJAJIUNA-UHFFFAOYSA-N
MW713.84 g/mol
LogP9.37
Rot. Bonds12

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

6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 142471870) has the molecular formula C45H37F2N7 and a molecular weight of 713.84 g/mol. Its IUPAC name is 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

Compound Name6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
PubChem CID142471870
Molecular FormulaC45H37F2N7
Molecular Weight713.84 g/mol
Exact Mass713.31
IUPAC Name6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
SMILESFc1ccc2c(Cc3nnc(Cc4c[nH]c5cc(F)ccc45)n3CCCc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)c[nH]c2c1
InChIInChI=1S/C45H37F2N7/c46-36-18-20-39-31(27-48-41(39)25-36)23-43-51-52-44(24-32-28-49-42-26-37(47)19-21-40(32)42)54(43)22-10-17-38-29-53(30-50-38)45(33-11-4-1-5-12-33,34-13-6-2-7-14-34)35-15-8-3-9-16-35/h1-9,11-16,18-21,25-30,48-49H,10,17,22-24H2
InChIKeyLOPHAYMJAJIUNA-UHFFFAOYSA-N
XLogP9.37
TPSA80.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.84
LogP ≤ 59.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-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 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The IUPAC name of 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 142471870) is 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.
What is the SMILES notation for 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The canonical SMILES for 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is Fc1ccc2c(Cc3nnc(Cc4c[nH]c5cc(F)ccc45)n3CCCc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)c[nH]c2c1.
What is the InChIKey of 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
The InChIKey is LOPHAYMJAJIUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37F2N7/c46-36-18-20-39-31(27-48-41(39)25-36)23-43-51-52-44(24-32-28-49-42-26-37(47)19-21-40(32)42)54(43)22-10-17-38-29-53(30-50-38)45(33-11-4-1-5-12-33,34-13-6-2-7-14-34)35-15-8-3-9-16-35/h1-9,11-16,18-21,25-30,48-49H,10,17,22-24H2.
What are the key properties of 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?
6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole has a molecular weight of 713.84 g/mol, XLogP of 9.37, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 142471870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).