2-[2-[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

C28H29FN2O3S — CID 10185005

IUPAC2-[2-[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCC(c2cn(CCc3ccsc3)c3cc(F)ccc23)CC1
InChIInChI=1S/C28H29FN2O3S/c29-22-5-6-23-25(18-31(26(23)17-22)13-7-20-10-16-35-19-20)21-8-11-30(12-9-21)14-15-34-27-4-2-1-3-24(27)28(32)33/h1-6,10,16-19,21H,7-9,11-15H2,(H,32,33)
InChIKeyKNKRYWOALSGSQM-UHFFFAOYSA-N
MW492.62 g/mol
LogP6.04
Rot. Bonds9

About 2-[2-[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

2-[2-[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 10185005) has the molecular formula C28H29FN2O3S and a molecular weight of 492.62 g/mol. Its IUPAC name is 2-[2-[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
PubChem CID10185005
Molecular FormulaC28H29FN2O3S
Molecular Weight492.62 g/mol
Exact Mass492.19
IUPAC Name2-[2-[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCC(c2cn(CCc3ccsc3)c3cc(F)ccc23)CC1
InChIInChI=1S/C28H29FN2O3S/c29-22-5-6-23-25(18-31(26(23)17-22)13-7-20-10-16-35-19-20)21-8-11-30(12-9-21)14-15-34-27-4-2-1-3-24(27)28(32)33/h1-6,10,16-19,21H,7-9,11-15H2,(H,32,33)
InChIKeyKNKRYWOALSGSQM-UHFFFAOYSA-N
XLogP6.04
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.62
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (CID 10185005) is 2-[2-[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is O=C(O)c1ccccc1OCCN1CCC(c2cn(CCc3ccsc3)c3cc(F)ccc23)CC1.
What is the InChIKey of 2-[2-[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The InChIKey is KNKRYWOALSGSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN2O3S/c29-22-5-6-23-25(18-31(26(23)17-22)13-7-20-10-16-35-19-20)21-8-11-30(12-9-21)14-15-34-27-4-2-1-3-24(27)28(32)33/h1-6,10,16-19,21H,7-9,11-15H2,(H,32,33).
What are the key properties of 2-[2-[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
2-[2-[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 492.62 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[6-fluoro-1-(2-thiophen-3-ylethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10185005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).