6-[[2-thiophen-3-yl-6-(trifluoromethyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid

C20H13F3N2O2S — CID 50902168

IUPAC6-[[2-thiophen-3-yl-6-(trifluoromethyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(Cc2c(-c3ccsc3)[nH]c3cc(C(F)(F)F)ccc23)n1
InChIInChI=1S/C20H13F3N2O2S/c21-20(22,23)12-4-5-14-15(9-13-2-1-3-16(24-13)19(26)27)18(25-17(14)8-12)11-6-7-28-10-11/h1-8,10,25H,9H2,(H,26,27)
InChIKeyMYBHXGKMBVGSNY-UHFFFAOYSA-N
MW402.40 g/mol
LogP5.60
Rot. Bonds4

About 6-[[2-thiophen-3-yl-6-(trifluoromethyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid

6-[[2-thiophen-3-yl-6-(trifluoromethyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 50902168) has the molecular formula C20H13F3N2O2S and a molecular weight of 402.40 g/mol. Its IUPAC name is 6-[[2-thiophen-3-yl-6-(trifluoromethyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-thiophen-3-yl-6-(trifluoromethyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid
PubChem CID50902168
Molecular FormulaC20H13F3N2O2S
Molecular Weight402.40 g/mol
Exact Mass402.06
IUPAC Name6-[[2-thiophen-3-yl-6-(trifluoromethyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1cccc(Cc2c(-c3ccsc3)[nH]c3cc(C(F)(F)F)ccc23)n1
InChIInChI=1S/C20H13F3N2O2S/c21-20(22,23)12-4-5-14-15(9-13-2-1-3-16(24-13)19(26)27)18(25-17(14)8-12)11-6-7-28-10-11/h1-8,10,25H,9H2,(H,26,27)
InChIKeyMYBHXGKMBVGSNY-UHFFFAOYSA-N
XLogP5.60
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.40
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-thiophen-3-yl-6-(trifluoromethyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[2-thiophen-3-yl-6-(trifluoromethyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid (CID 50902168) is 6-[[2-thiophen-3-yl-6-(trifluoromethyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[2-thiophen-3-yl-6-(trifluoromethyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[2-thiophen-3-yl-6-(trifluoromethyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid is O=C(O)c1cccc(Cc2c(-c3ccsc3)[nH]c3cc(C(F)(F)F)ccc23)n1.
What is the InChIKey of 6-[[2-thiophen-3-yl-6-(trifluoromethyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is MYBHXGKMBVGSNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N2O2S/c21-20(22,23)12-4-5-14-15(9-13-2-1-3-16(24-13)19(26)27)18(25-17(14)8-12)11-6-7-28-10-11/h1-8,10,25H,9H2,(H,26,27).
What are the key properties of 6-[[2-thiophen-3-yl-6-(trifluoromethyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid?
6-[[2-thiophen-3-yl-6-(trifluoromethyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 402.40 g/mol, XLogP of 5.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-thiophen-3-yl-6-(trifluoromethyl)-1H-indol-3-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 50902168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).