2-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid

C25H30N2O3 — CID 11211919

IUPAC2-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCCOCCn1cc(C2CCN(Cc3ccccc3C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C25H30N2O3/c1-2-30-16-15-27-18-23(22-9-5-6-10-24(22)27)19-11-13-26(14-12-19)17-20-7-3-4-8-21(20)25(28)29/h3-10,18-19H,2,11-17H2,1H3,(H,28,29)
InChIKeyWDWGPVKQXKUYMD-UHFFFAOYSA-N
MW406.53 g/mol
LogP4.76
Rot. Bonds8

About 2-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid

2-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 11211919) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID11211919
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name2-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCCOCCn1cc(C2CCN(Cc3ccccc3C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C25H30N2O3/c1-2-30-16-15-27-18-23(22-9-5-6-10-24(22)27)19-11-13-26(14-12-19)17-20-7-3-4-8-21(20)25(28)29/h3-10,18-19H,2,11-17H2,1H3,(H,28,29)
InChIKeyWDWGPVKQXKUYMD-UHFFFAOYSA-N
XLogP4.76
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 2-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 11211919) is 2-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is CCOCCn1cc(C2CCN(Cc3ccccc3C(=O)O)CC2)c2ccccc21.
What is the InChIKey of 2-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is WDWGPVKQXKUYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-2-30-16-15-27-18-23(22-9-5-6-10-24(22)27)19-11-13-26(14-12-19)17-20-7-3-4-8-21(20)25(28)29/h3-10,18-19H,2,11-17H2,1H3,(H,28,29).
What are the key properties of 2-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid?
2-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 406.53 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 11211919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).