6-fluoro-5-methoxy-2-thiophen-3-yl-1-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]indole

C21H16FN5OS — CID 161039873

IUPAC6-fluoro-5-methoxy-2-thiophen-3-yl-1-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]indole
SMILESCOc1cc2cc(-c3ccsc3)n(Cc3cccc(C4=NN=NC4)n3)c2cc1F
InChIInChI=1S/C21H16FN5OS/c1-28-21-8-14-7-19(13-5-6-29-12-13)27(20(14)9-16(21)22)11-15-3-2-4-17(24-15)18-10-23-26-25-18/h2-9,12H,10-11H2,1H3
InChIKeyUASXLLFPHBKZTK-UHFFFAOYSA-N
MW405.46 g/mol
LogP5.13
Rot. Bonds5

About 6-fluoro-5-methoxy-2-thiophen-3-yl-1-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]indole

6-fluoro-5-methoxy-2-thiophen-3-yl-1-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]indole (PubChem CID 161039873) has the molecular formula C21H16FN5OS and a molecular weight of 405.46 g/mol. Its IUPAC name is 6-fluoro-5-methoxy-2-thiophen-3-yl-1-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]indole.

Molecular Properties

Compound Name6-fluoro-5-methoxy-2-thiophen-3-yl-1-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]indole
PubChem CID161039873
Molecular FormulaC21H16FN5OS
Molecular Weight405.46 g/mol
Exact Mass405.11
IUPAC Name6-fluoro-5-methoxy-2-thiophen-3-yl-1-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]indole
SMILESCOc1cc2cc(-c3ccsc3)n(Cc3cccc(C4=NN=NC4)n3)c2cc1F
InChIInChI=1S/C21H16FN5OS/c1-28-21-8-14-7-19(13-5-6-29-12-13)27(20(14)9-16(21)22)11-15-3-2-4-17(24-15)18-10-23-26-25-18/h2-9,12H,10-11H2,1H3
InChIKeyUASXLLFPHBKZTK-UHFFFAOYSA-N
XLogP5.13
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.46
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-5-methoxy-2-thiophen-3-yl-1-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]indole?
The IUPAC name of 6-fluoro-5-methoxy-2-thiophen-3-yl-1-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]indole (CID 161039873) is 6-fluoro-5-methoxy-2-thiophen-3-yl-1-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]indole.
What is the SMILES notation for 6-fluoro-5-methoxy-2-thiophen-3-yl-1-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]indole?
The canonical SMILES for 6-fluoro-5-methoxy-2-thiophen-3-yl-1-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]indole is COc1cc2cc(-c3ccsc3)n(Cc3cccc(C4=NN=NC4)n3)c2cc1F.
What is the InChIKey of 6-fluoro-5-methoxy-2-thiophen-3-yl-1-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]indole?
The InChIKey is UASXLLFPHBKZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN5OS/c1-28-21-8-14-7-19(13-5-6-29-12-13)27(20(14)9-16(21)22)11-15-3-2-4-17(24-15)18-10-23-26-25-18/h2-9,12H,10-11H2,1H3.
What are the key properties of 6-fluoro-5-methoxy-2-thiophen-3-yl-1-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]indole?
6-fluoro-5-methoxy-2-thiophen-3-yl-1-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]indole has a molecular weight of 405.46 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-5-methoxy-2-thiophen-3-yl-1-[[6-(4H-triazol-5-yl)-2-pyridinyl]methyl]indole is sourced from PubChem (CID 161039873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).