3-[[4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidin-1-yl]methyl]benzoic acid

C26H32N2O4 — CID 11373970

IUPAC3-[[4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCCOCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3)CC2)c2cc(OC)ccc21
InChIInChI=1S/C26H32N2O4/c1-3-32-14-13-28-18-24(23-16-22(31-2)7-8-25(23)28)20-9-11-27(12-10-20)17-19-5-4-6-21(15-19)26(29)30/h4-8,15-16,18,20H,3,9-14,17H2,1-2H3,(H,29,30)
InChIKeyOFHIEGLAJRURRH-UHFFFAOYSA-N
MW436.55 g/mol
LogP4.76
Rot. Bonds9

About 3-[[4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidin-1-yl]methyl]benzoic acid

3-[[4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidin-1-yl]methyl]benzoic acid (PubChem CID 11373970) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is 3-[[4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidin-1-yl]methyl]benzoic acid
PubChem CID11373970
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name3-[[4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidin-1-yl]methyl]benzoic acid
SMILESCCOCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3)CC2)c2cc(OC)ccc21
InChIInChI=1S/C26H32N2O4/c1-3-32-14-13-28-18-24(23-16-22(31-2)7-8-25(23)28)20-9-11-27(12-10-20)17-19-5-4-6-21(15-19)26(29)30/h4-8,15-16,18,20H,3,9-14,17H2,1-2H3,(H,29,30)
InChIKeyOFHIEGLAJRURRH-UHFFFAOYSA-N
XLogP4.76
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[[4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidin-1-yl]methyl]benzoic acid (CID 11373970) is 3-[[4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidin-1-yl]methyl]benzoic acid is CCOCCn1cc(C2CCN(Cc3cccc(C(=O)O)c3)CC2)c2cc(OC)ccc21.
What is the InChIKey of 3-[[4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidin-1-yl]methyl]benzoic acid?
The InChIKey is OFHIEGLAJRURRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-3-32-14-13-28-18-24(23-16-22(31-2)7-8-25(23)28)20-9-11-27(12-10-20)17-19-5-4-6-21(15-19)26(29)30/h4-8,15-16,18,20H,3,9-14,17H2,1-2H3,(H,29,30).
What are the key properties of 3-[[4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidin-1-yl]methyl]benzoic acid?
3-[[4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidin-1-yl]methyl]benzoic acid has a molecular weight of 436.55 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(2-ethoxyethyl)-5-methoxyindol-3-yl]piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 11373970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).