2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-6-fluorobenzoic acid

C26H31FN2O4 — CID 11328514

IUPAC2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-6-fluorobenzoic acid
SMILESCCOCCn1cc(C2CCN(CCOc3cccc(F)c3C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C26H31FN2O4/c1-2-32-16-15-29-18-21(20-6-3-4-8-23(20)29)19-10-12-28(13-11-19)14-17-33-24-9-5-7-22(27)25(24)26(30)31/h3-9,18-19H,2,10-17H2,1H3,(H,30,31)
InChIKeyFGOSLGBBJZIYHE-UHFFFAOYSA-N
MW454.54 g/mol
LogP4.77
Rot. Bonds10

About 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-6-fluorobenzoic acid

2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-6-fluorobenzoic acid (PubChem CID 11328514) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-6-fluorobenzoic acid
PubChem CID11328514
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Name2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-6-fluorobenzoic acid
SMILESCCOCCn1cc(C2CCN(CCOc3cccc(F)c3C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C26H31FN2O4/c1-2-32-16-15-29-18-21(20-6-3-4-8-23(20)29)19-10-12-28(13-11-19)14-17-33-24-9-5-7-22(27)25(24)26(30)31/h3-9,18-19H,2,10-17H2,1H3,(H,30,31)
InChIKeyFGOSLGBBJZIYHE-UHFFFAOYSA-N
XLogP4.77
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 54.77
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 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-6-fluorobenzoic acid?
The IUPAC name of 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-6-fluorobenzoic acid (CID 11328514) is 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-6-fluorobenzoic acid?
The canonical SMILES for 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-6-fluorobenzoic acid is CCOCCn1cc(C2CCN(CCOc3cccc(F)c3C(=O)O)CC2)c2ccccc21.
What is the InChIKey of 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-6-fluorobenzoic acid?
The InChIKey is FGOSLGBBJZIYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-2-32-16-15-29-18-21(20-6-3-4-8-23(20)29)19-10-12-28(13-11-19)14-17-33-24-9-5-7-22(27)25(24)26(30)31/h3-9,18-19H,2,10-17H2,1H3,(H,30,31).
What are the key properties of 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-6-fluorobenzoic acid?
2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-6-fluorobenzoic acid has a molecular weight of 454.54 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]-6-fluorobenzoic acid is sourced from PubChem (CID 11328514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).