2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid

C26H31FN2O4 — CID 11396873

IUPAC2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESCCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cc(F)ccc21
InChIInChI=1S/C26H31FN2O4/c1-2-32-15-14-29-18-23(22-17-20(27)7-8-24(22)29)19-9-11-28(12-10-19)13-16-33-25-6-4-3-5-21(25)26(30)31/h3-8,17-19H,2,9-16H2,1H3,(H,30,31)
InChIKeyDGVYELQBTIBCMU-UHFFFAOYSA-N
MW454.54 g/mol
LogP4.77
Rot. Bonds10

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

2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 11396873) has the molecular formula C26H31FN2O4 and a molecular weight of 454.54 g/mol. Its IUPAC name is 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
PubChem CID11396873
Molecular FormulaC26H31FN2O4
Molecular Weight454.54 g/mol
Exact Mass454.23
IUPAC Name2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESCCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cc(F)ccc21
InChIInChI=1S/C26H31FN2O4/c1-2-32-15-14-29-18-23(22-17-20(27)7-8-24(22)29)19-9-11-28(12-10-19)13-16-33-25-6-4-3-5-21(25)26(30)31/h3-8,17-19H,2,9-16H2,1H3,(H,30,31)
InChIKeyDGVYELQBTIBCMU-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)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (CID 11396873) is 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is CCOCCn1cc(C2CCN(CCOc3ccccc3C(=O)O)CC2)c2cc(F)ccc21.
What is the InChIKey of 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The InChIKey is DGVYELQBTIBCMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN2O4/c1-2-32-15-14-29-18-23(22-17-20(27)7-8-24(22)29)19-9-11-28(12-10-19)13-16-33-25-6-4-3-5-21(25)26(30)31/h3-8,17-19H,2,9-16H2,1H3,(H,30,31).
What are the key properties of 2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
2-[2-[4-[1-(2-ethoxyethyl)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]benzoic 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)-5-fluoroindol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 11396873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).