6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid

C21H17FN2O3S — CID 68750965

IUPAC6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid
SMILESCCOc1cc2[nH]c(-c3ccsc3)c(Cc3cccc(C(=O)O)n3)c2cc1F
InChIInChI=1S/C21H17FN2O3S/c1-2-27-19-10-18-14(9-16(19)22)15(20(24-18)12-6-7-28-11-12)8-13-4-3-5-17(23-13)21(25)26/h3-7,9-11,24H,2,8H2,1H3,(H,25,26)
InChIKeyXAYGVPSEPFAWDR-UHFFFAOYSA-N
MW396.44 g/mol
LogP5.12
Rot. Bonds6

About 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid

6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid (PubChem CID 68750965) has the molecular formula C21H17FN2O3S and a molecular weight of 396.44 g/mol. Its IUPAC name is 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid
PubChem CID68750965
Molecular FormulaC21H17FN2O3S
Molecular Weight396.44 g/mol
Exact Mass396.09
IUPAC Name6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid
SMILESCCOc1cc2[nH]c(-c3ccsc3)c(Cc3cccc(C(=O)O)n3)c2cc1F
InChIInChI=1S/C21H17FN2O3S/c1-2-27-19-10-18-14(9-16(19)22)15(20(24-18)12-6-7-28-11-12)8-13-4-3-5-17(23-13)21(25)26/h3-7,9-11,24H,2,8H2,1H3,(H,25,26)
InChIKeyXAYGVPSEPFAWDR-UHFFFAOYSA-N
XLogP5.12
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid (CID 68750965) is 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid is CCOc1cc2[nH]c(-c3ccsc3)c(Cc3cccc(C(=O)O)n3)c2cc1F.
What is the InChIKey of 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid?
The InChIKey is XAYGVPSEPFAWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S/c1-2-27-19-10-18-14(9-16(19)22)15(20(24-18)12-6-7-28-11-12)8-13-4-3-5-17(23-13)21(25)26/h3-7,9-11,24H,2,8H2,1H3,(H,25,26).
What are the key properties of 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid?
6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(6-ethoxy-5-fluoro-2-thiophen-3-yl-1H-indol-3-yl)methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 68750965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).