2-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid

C27H28N2O3S — CID 10226501

IUPAC2-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCOc1ccc(CN2CCC(c3cn(Cc4cccs4)c4ccccc34)CC2)cc1C(=O)O
InChIInChI=1S/C27H28N2O3S/c1-32-26-9-8-19(15-23(26)27(30)31)16-28-12-10-20(11-13-28)24-18-29(17-21-5-4-14-33-21)25-7-3-2-6-22(24)25/h2-9,14-15,18,20H,10-13,16-17H2,1H3,(H,30,31)
InChIKeyZERWJGDOIKPLKM-UHFFFAOYSA-N
MW460.60 g/mol
LogP5.84
Rot. Bonds7

About 2-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid

2-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 10226501) has the molecular formula C27H28N2O3S and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID10226501
Molecular FormulaC27H28N2O3S
Molecular Weight460.60 g/mol
Exact Mass460.18
IUPAC Name2-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCOc1ccc(CN2CCC(c3cn(Cc4cccs4)c4ccccc34)CC2)cc1C(=O)O
InChIInChI=1S/C27H28N2O3S/c1-32-26-9-8-19(15-23(26)27(30)31)16-28-12-10-20(11-13-28)24-18-29(17-21-5-4-14-33-21)25-7-3-2-6-22(24)25/h2-9,14-15,18,20H,10-13,16-17H2,1H3,(H,30,31)
InChIKeyZERWJGDOIKPLKM-UHFFFAOYSA-N
XLogP5.84
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.60
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]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-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 10226501) is 2-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is COc1ccc(CN2CCC(c3cn(Cc4cccs4)c4ccccc34)CC2)cc1C(=O)O.
What is the InChIKey of 2-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is ZERWJGDOIKPLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O3S/c1-32-26-9-8-19(15-23(26)27(30)31)16-28-12-10-20(11-13-28)24-18-29(17-21-5-4-14-33-21)25-7-3-2-6-22(24)25/h2-9,14-15,18,20H,10-13,16-17H2,1H3,(H,30,31).
What are the key properties of 2-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
2-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 460.60 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[4-[1-(thiophen-2-ylmethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 10226501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).