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

C25H21F2N7S — CID 176514786

IUPAC6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1H-indole
SMILESFc1ccc2c(Cc3nnc(Sc4c[nH]c5cc(F)ccc45)n3CCCc3cnc[nH]3)c[nH]c2c1
InChIInChI=1S/C25H21F2N7S/c26-16-3-5-19-15(11-29-21(19)9-16)8-24-32-33-25(34(24)7-1-2-18-12-28-14-31-18)35-23-13-30-22-10-17(27)4-6-20(22)23/h3-6,9-14,29-30H,1-2,7-8H2,(H,28,31)
InChIKeyOBEVKUWNSIZKRI-UHFFFAOYSA-N
MW489.56 g/mol
LogP5.62
Rot. Bonds8

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

6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1H-indole (PubChem CID 176514786) has the molecular formula C25H21F2N7S and a molecular weight of 489.56 g/mol. Its IUPAC name is 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1H-indole.

Molecular Properties

Compound Name6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1H-indole
PubChem CID176514786
Molecular FormulaC25H21F2N7S
Molecular Weight489.56 g/mol
Exact Mass489.15
IUPAC Name6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1H-indole
SMILESFc1ccc2c(Cc3nnc(Sc4c[nH]c5cc(F)ccc45)n3CCCc3cnc[nH]3)c[nH]c2c1
InChIInChI=1S/C25H21F2N7S/c26-16-3-5-19-15(11-29-21(19)9-16)8-24-32-33-25(34(24)7-1-2-18-12-28-14-31-18)35-23-13-30-22-10-17(27)4-6-20(22)23/h3-6,9-14,29-30H,1-2,7-8H2,(H,28,31)
InChIKeyOBEVKUWNSIZKRI-UHFFFAOYSA-N
XLogP5.62
TPSA90.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1H-indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1H-indole?
The IUPAC name of 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1H-indole (CID 176514786) is 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1H-indole.
What is the SMILES notation for 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1H-indole?
The canonical SMILES for 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1H-indole is Fc1ccc2c(Cc3nnc(Sc4c[nH]c5cc(F)ccc45)n3CCCc3cnc[nH]3)c[nH]c2c1.
What is the InChIKey of 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1H-indole?
The InChIKey is OBEVKUWNSIZKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7S/c26-16-3-5-19-15(11-29-21(19)9-16)8-24-32-33-25(34(24)7-1-2-18-12-28-14-31-18)35-23-13-30-22-10-17(27)4-6-20(22)23/h3-6,9-14,29-30H,1-2,7-8H2,(H,28,31).
What are the key properties of 6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1H-indole?
6-fluoro-3-[[5-[(6-fluoro-1H-indol-3-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1H-indole has a molecular weight of 489.56 g/mol, XLogP of 5.62, 8 rotatable bonds, 3 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-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]-1H-indole is sourced from PubChem (CID 176514786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).