7-[[5-[(6-fluoro-1H-indol-2-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]quinoline

C26H22FN7S — CID 176514795

IUPAC7-[[5-[(6-fluoro-1H-indol-2-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]quinoline
SMILESFc1ccc2cc(Cc3nnc(Sc4ccc5cccnc5c4)n3CCCc3cnc[nH]3)[nH]c2c1
InChIInChI=1S/C26H22FN7S/c27-19-7-5-18-11-21(31-24(18)12-19)13-25-32-33-26(34(25)10-2-4-20-15-28-16-30-20)35-22-8-6-17-3-1-9-29-23(17)14-22/h1,3,5-9,11-12,14-16,31H,2,4,10,13H2,(H,28,30)
InChIKeyAVTCAHGIVMPRII-UHFFFAOYSA-N
MW483.58 g/mol
LogP5.54
Rot. Bonds8

About 7-[[5-[(6-fluoro-1H-indol-2-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]quinoline

7-[[5-[(6-fluoro-1H-indol-2-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]quinoline (PubChem CID 176514795) has the molecular formula C26H22FN7S and a molecular weight of 483.58 g/mol. Its IUPAC name is 7-[[5-[(6-fluoro-1H-indol-2-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]quinoline.

Molecular Properties

Compound Name7-[[5-[(6-fluoro-1H-indol-2-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]quinoline
PubChem CID176514795
Molecular FormulaC26H22FN7S
Molecular Weight483.58 g/mol
Exact Mass483.16
IUPAC Name7-[[5-[(6-fluoro-1H-indol-2-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]quinoline
SMILESFc1ccc2cc(Cc3nnc(Sc4ccc5cccnc5c4)n3CCCc3cnc[nH]3)[nH]c2c1
InChIInChI=1S/C26H22FN7S/c27-19-7-5-18-11-21(31-24(18)12-19)13-25-32-33-26(34(25)10-2-4-20-15-28-16-30-20)35-22-8-6-17-3-1-9-29-23(17)14-22/h1,3,5-9,11-12,14-16,31H,2,4,10,13H2,(H,28,30)
InChIKeyAVTCAHGIVMPRII-UHFFFAOYSA-N
XLogP5.54
TPSA88.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.58
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-[(6-fluoro-1H-indol-2-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]quinoline?
The IUPAC name of 7-[[5-[(6-fluoro-1H-indol-2-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]quinoline (CID 176514795) is 7-[[5-[(6-fluoro-1H-indol-2-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]quinoline.
What is the SMILES notation for 7-[[5-[(6-fluoro-1H-indol-2-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]quinoline?
The canonical SMILES for 7-[[5-[(6-fluoro-1H-indol-2-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]quinoline is Fc1ccc2cc(Cc3nnc(Sc4ccc5cccnc5c4)n3CCCc3cnc[nH]3)[nH]c2c1.
What is the InChIKey of 7-[[5-[(6-fluoro-1H-indol-2-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]quinoline?
The InChIKey is AVTCAHGIVMPRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN7S/c27-19-7-5-18-11-21(31-24(18)12-19)13-25-32-33-26(34(25)10-2-4-20-15-28-16-30-20)35-22-8-6-17-3-1-9-29-23(17)14-22/h1,3,5-9,11-12,14-16,31H,2,4,10,13H2,(H,28,30).
What are the key properties of 7-[[5-[(6-fluoro-1H-indol-2-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]quinoline?
7-[[5-[(6-fluoro-1H-indol-2-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]quinoline has a molecular weight of 483.58 g/mol, XLogP of 5.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-[(6-fluoro-1H-indol-2-yl)methyl]-4-[3-(1H-imidazol-5-yl)propyl]-1,2,4-triazol-3-yl]sulfanyl]quinoline is sourced from PubChem (CID 176514795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).