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

C25H24F2N6 — CID 142471896

IUPAC3-[2-[5-[(3,5-difluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESFc1cc(F)cc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H24F2N6/c26-19-10-17(11-20(27)13-19)12-25-32-31-24(33(25)9-3-4-21-15-28-16-30-21)8-7-18-14-29-23-6-2-1-5-22(18)23/h1-2,5-6,10-11,13-16,29H,3-4,7-9,12H2,(H,28,30)
InChIKeyXVEJCJVWRORYPM-UHFFFAOYSA-N
MW446.51 g/mol
LogP4.77
Rot. Bonds9

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

3-[2-[5-[(3,5-difluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (PubChem CID 142471896) has the molecular formula C25H24F2N6 and a molecular weight of 446.51 g/mol. Its IUPAC name is 3-[2-[5-[(3,5-difluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[5-[(3,5-difluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
PubChem CID142471896
Molecular FormulaC25H24F2N6
Molecular Weight446.51 g/mol
Exact Mass446.20
IUPAC Name3-[2-[5-[(3,5-difluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESFc1cc(F)cc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H24F2N6/c26-19-10-17(11-20(27)13-19)12-25-32-31-24(33(25)9-3-4-21-15-28-16-30-21)8-7-18-14-29-23-6-2-1-5-22(18)23/h1-2,5-6,10-11,13-16,29H,3-4,7-9,12H2,(H,28,30)
InChIKeyXVEJCJVWRORYPM-UHFFFAOYSA-N
XLogP4.77
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(3,5-difluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[5-[(3,5-difluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (CID 142471896) is 3-[2-[5-[(3,5-difluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.
What is the SMILES notation for 3-[2-[5-[(3,5-difluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[5-[(3,5-difluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is Fc1cc(F)cc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1.
What is the InChIKey of 3-[2-[5-[(3,5-difluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The InChIKey is XVEJCJVWRORYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6/c26-19-10-17(11-20(27)13-19)12-25-32-31-24(33(25)9-3-4-21-15-28-16-30-21)8-7-18-14-29-23-6-2-1-5-22(18)23/h1-2,5-6,10-11,13-16,29H,3-4,7-9,12H2,(H,28,30).
What are the key properties of 3-[2-[5-[(3,5-difluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
3-[2-[5-[(3,5-difluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole has a molecular weight of 446.51 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(3,5-difluorophenyl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is sourced from PubChem (CID 142471896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).