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

C25H25FN6O — CID 142471841

IUPAC3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(Cc3nnc(Cc4ccc(F)cc4)n3CCCc3cnc[nH]3)c2c1
InChIInChI=1S/C25H25FN6O/c1-33-21-8-9-23-22(13-21)18(14-28-23)12-25-31-30-24(11-17-4-6-19(26)7-5-17)32(25)10-2-3-20-15-27-16-29-20/h4-9,13-16,28H,2-3,10-12H2,1H3,(H,27,29)
InChIKeyAOCQTKJNMPPTJU-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.44
Rot. Bonds9

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

3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole (PubChem CID 142471841) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole.

Molecular Properties

Compound Name3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
PubChem CID142471841
Molecular FormulaC25H25FN6O
Molecular Weight444.51 g/mol
Exact Mass444.21
IUPAC Name3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole
SMILESCOc1ccc2[nH]cc(Cc3nnc(Cc4ccc(F)cc4)n3CCCc3cnc[nH]3)c2c1
InChIInChI=1S/C25H25FN6O/c1-33-21-8-9-23-22(13-21)18(14-28-23)12-25-31-30-24(11-17-4-6-19(26)7-5-17)32(25)10-2-3-20-15-27-16-29-20/h4-9,13-16,28H,2-3,10-12H2,1H3,(H,27,29)
InChIKeyAOCQTKJNMPPTJU-UHFFFAOYSA-N
XLogP4.44
TPSA84.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
The IUPAC name of 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole (CID 142471841) is 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-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-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
The canonical SMILES for 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole is COc1ccc2[nH]cc(Cc3nnc(Cc4ccc(F)cc4)n3CCCc3cnc[nH]3)c2c1.
What is the InChIKey of 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
The InChIKey is AOCQTKJNMPPTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-33-21-8-9-23-22(13-21)18(14-28-23)12-25-31-30-24(11-17-4-6-19(26)7-5-17)32(25)10-2-3-20-15-27-16-29-20/h4-9,13-16,28H,2-3,10-12H2,1H3,(H,27,29).
What are the key properties of 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole?
3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole has a molecular weight of 444.51 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(4-fluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]methyl]-5-methoxy-1H-indole is sourced from PubChem (CID 142471841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).