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

C27H28N2O3S — CID 10204866

IUPAC2-[2-[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3cccs3)c3ccccc23)CC1
InChIInChI=1S/C27H28N2O3S/c30-27(31)23-8-2-4-10-26(23)32-16-15-28-13-11-20(12-14-28)24-19-29(18-21-6-5-17-33-21)25-9-3-1-7-22(24)25/h1-10,17,19-20H,11-16,18H2,(H,30,31)
InChIKeyUGWNGSCESDXINL-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.71
Rot. Bonds8

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

2-[2-[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 10204866) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-[2-[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
PubChem CID10204866
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name2-[2-[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESO=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3cccs3)c3ccccc23)CC1
InChIInChI=1S/C27H28N2O3S/c30-27(31)23-8-2-4-10-26(23)32-16-15-28-13-11-20(12-14-28)24-19-29(18-21-6-5-17-33-21)25-9-3-1-7-22(24)25/h1-10,17,19-20H,11-16,18H2,(H,30,31)
InChIKeyUGWNGSCESDXINL-UHFFFAOYSA-N
XLogP5.71
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (CID 10204866) is 2-[2-[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is O=C(O)c1ccccc1OCCN1CCC(c2cn(Cc3cccs3)c3ccccc23)CC1.
What is the InChIKey of 2-[2-[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The InChIKey is UGWNGSCESDXINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c30-27(31)23-8-2-4-10-26(23)32-16-15-28-13-11-20(12-14-28)24-19-29(18-21-6-5-17-33-21)25-9-3-1-7-22(24)25/h1-10,17,19-20H,11-16,18H2,(H,30,31).
What are the key properties of 2-[2-[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
2-[2-[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 460.60 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 10204866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).