3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole

C44H39FN6O — CID 142471937

IUPAC3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(Cc3nnc(Cc4ccc(F)cc4)n3CCCc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)c2c1
InChIInChI=1S/C44H39FN6O/c1-52-39-23-24-41-40(28-39)33(29-46-41)27-43-49-48-42(26-32-19-21-37(45)22-20-32)51(43)25-11-18-38-30-50(31-47-38)44(34-12-5-2-6-13-34,35-14-7-3-8-15-35)36-16-9-4-10-17-36/h2-10,12-17,19-24,28-31,46H,11,18,25-27H2,1H3
InChIKeyJBSBVSKVUAEXDX-UHFFFAOYSA-N
MW686.84 g/mol
LogP8.76
Rot. Bonds13

About 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole

3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole (PubChem CID 142471937) has the molecular formula C44H39FN6O and a molecular weight of 686.84 g/mol. Its IUPAC name is 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole.

Molecular Properties

Compound Name3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
PubChem CID142471937
Molecular FormulaC44H39FN6O
Molecular Weight686.84 g/mol
Exact Mass686.32
IUPAC Name3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(Cc3nnc(Cc4ccc(F)cc4)n3CCCc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)c2c1
InChIInChI=1S/C44H39FN6O/c1-52-39-23-24-41-40(28-39)33(29-46-41)27-43-49-48-42(26-32-19-21-37(45)22-20-32)51(43)25-11-18-38-30-50(31-47-38)44(34-12-5-2-6-13-34,35-14-7-3-8-15-35)36-16-9-4-10-17-36/h2-10,12-17,19-24,28-31,46H,11,18,25-27H2,1H3
InChIKeyJBSBVSKVUAEXDX-UHFFFAOYSA-N
XLogP8.76
TPSA73.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.84
LogP ≤ 58.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
The IUPAC name of 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole (CID 142471937) is 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole.
What is the SMILES notation for 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
The canonical SMILES for 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole is COc1ccc2[nH]cc(Cc3nnc(Cc4ccc(F)cc4)n3CCCc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)c2c1.
What is the InChIKey of 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
The InChIKey is JBSBVSKVUAEXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39FN6O/c1-52-39-23-24-41-40(28-39)33(29-46-41)27-43-49-48-42(26-32-19-21-37(45)22-20-32)51(43)25-11-18-38-30-50(31-47-38)44(34-12-5-2-6-13-34,35-14-7-3-8-15-35)36-16-9-4-10-17-36/h2-10,12-17,19-24,28-31,46H,11,18,25-27H2,1H3.
What are the key properties of 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole has a molecular weight of 686.84 g/mol, XLogP of 8.76, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1-tritylimidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole is sourced from PubChem (CID 142471937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).