5-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid

C25H29FN2O3 — CID 11247290

IUPAC5-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid
SMILESCCOCCn1cc(C2CCN(Cc3ccc(F)c(C(=O)O)c3)CC2)c2ccccc21
InChIInChI=1S/C25H29FN2O3/c1-2-31-14-13-28-17-22(20-5-3-4-6-24(20)28)19-9-11-27(12-10-19)16-18-7-8-23(26)21(15-18)25(29)30/h3-8,15,17,19H,2,9-14,16H2,1H3,(H,29,30)
InChIKeyWTIORDULYOQUBE-UHFFFAOYSA-N
MW424.52 g/mol
LogP4.89
Rot. Bonds8

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

5-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid (PubChem CID 11247290) has the molecular formula C25H29FN2O3 and a molecular weight of 424.52 g/mol. Its IUPAC name is 5-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid
PubChem CID11247290
Molecular FormulaC25H29FN2O3
Molecular Weight424.52 g/mol
Exact Mass424.22
IUPAC Name5-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid
SMILESCCOCCn1cc(C2CCN(Cc3ccc(F)c(C(=O)O)c3)CC2)c2ccccc21
InChIInChI=1S/C25H29FN2O3/c1-2-31-14-13-28-17-22(20-5-3-4-6-24(20)28)19-9-11-27(12-10-19)16-18-7-8-23(26)21(15-18)25(29)30/h3-8,15,17,19H,2,9-14,16H2,1H3,(H,29,30)
InChIKeyWTIORDULYOQUBE-UHFFFAOYSA-N
XLogP4.89
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.52
LogP ≤ 54.89
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 5-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid (CID 11247290) is 5-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid is CCOCCn1cc(C2CCN(Cc3ccc(F)c(C(=O)O)c3)CC2)c2ccccc21.
What is the InChIKey of 5-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is WTIORDULYOQUBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN2O3/c1-2-31-14-13-28-17-22(20-5-3-4-6-24(20)28)19-9-11-27(12-10-19)16-18-7-8-23(26)21(15-18)25(29)30/h3-8,15,17,19H,2,9-14,16H2,1H3,(H,29,30).
What are the key properties of 5-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid?
5-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 424.52 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 11247290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).