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

C25H25FN6S — CID 142471829

IUPAC3-[2-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESFc1cccc(CSc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H25FN6S/c26-20-6-3-5-18(13-20)16-33-25-31-30-24(32(25)12-4-7-21-15-27-17-29-21)11-10-19-14-28-23-9-2-1-8-22(19)23/h1-3,5-6,8-9,13-15,17,28H,4,7,10-12,16H2,(H,27,29)
InChIKeyHINXQFGUUYJUDX-UHFFFAOYSA-N
MW460.58 g/mol
LogP5.33
Rot. Bonds10

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

3-[2-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (PubChem CID 142471829) has the molecular formula C25H25FN6S and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[2-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole.

Molecular Properties

Compound Name3-[2-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
PubChem CID142471829
Molecular FormulaC25H25FN6S
Molecular Weight460.58 g/mol
Exact Mass460.18
IUPAC Name3-[2-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole
SMILESFc1cccc(CSc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1
InChIInChI=1S/C25H25FN6S/c26-20-6-3-5-18(13-20)16-33-25-31-30-24(32(25)12-4-7-21-15-27-17-29-21)11-10-19-14-28-23-9-2-1-8-22(19)23/h1-3,5-6,8-9,13-15,17,28H,4,7,10-12,16H2,(H,27,29)
InChIKeyHINXQFGUUYJUDX-UHFFFAOYSA-N
XLogP5.33
TPSA75.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The IUPAC name of 3-[2-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole (CID 142471829) is 3-[2-[5-[(3-fluorophenyl)methylsulfanyl]-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-fluorophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The canonical SMILES for 3-[2-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is Fc1cccc(CSc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2cnc[nH]2)c1.
What is the InChIKey of 3-[2-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
The InChIKey is HINXQFGUUYJUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6S/c26-20-6-3-5-18(13-20)16-33-25-31-30-24(32(25)12-4-7-21-15-27-17-29-21)11-10-19-14-28-23-9-2-1-8-22(19)23/h1-3,5-6,8-9,13-15,17,28H,4,7,10-12,16H2,(H,27,29).
What are the key properties of 3-[2-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole?
3-[2-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole has a molecular weight of 460.58 g/mol, XLogP of 5.33, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-[(3-fluorophenyl)methylsulfanyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]ethyl]-1H-indole is sourced from PubChem (CID 142471829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).