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

C26H30Br2N2O4 — CID 11238716

IUPAC3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESCCOCCn1cc(C2CCN(CCOc3c(Br)cc(Br)cc3C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C26H30Br2N2O4/c1-2-33-13-12-30-17-22(20-5-3-4-6-24(20)30)18-7-9-29(10-8-18)11-14-34-25-21(26(31)32)15-19(27)16-23(25)28/h3-6,15-18H,2,7-14H2,1H3,(H,31,32)
InChIKeyFAWAGJVGOIPRSX-UHFFFAOYSA-N
MW594.34 g/mol
LogP6.16
Rot. Bonds10

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

3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 11238716) has the molecular formula C26H30Br2N2O4 and a molecular weight of 594.34 g/mol. Its IUPAC name is 3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
PubChem CID11238716
Molecular FormulaC26H30Br2N2O4
Molecular Weight594.34 g/mol
Exact Mass592.06
IUPAC Name3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESCCOCCn1cc(C2CCN(CCOc3c(Br)cc(Br)cc3C(=O)O)CC2)c2ccccc21
InChIInChI=1S/C26H30Br2N2O4/c1-2-33-13-12-30-17-22(20-5-3-4-6-24(20)30)18-7-9-29(10-8-18)11-14-34-25-21(26(31)32)15-19(27)16-23(25)28/h3-6,15-18H,2,7-14H2,1H3,(H,31,32)
InChIKeyFAWAGJVGOIPRSX-UHFFFAOYSA-N
XLogP6.16
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.34
LogP ≤ 56.16
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 3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (CID 11238716) is 3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is CCOCCn1cc(C2CCN(CCOc3c(Br)cc(Br)cc3C(=O)O)CC2)c2ccccc21.
What is the InChIKey of 3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The InChIKey is FAWAGJVGOIPRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Br2N2O4/c1-2-33-13-12-30-17-22(20-5-3-4-6-24(20)30)18-7-9-29(10-8-18)11-14-34-25-21(26(31)32)15-19(27)16-23(25)28/h3-6,15-18H,2,7-14H2,1H3,(H,31,32).
What are the key properties of 3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 594.34 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-2-[2-[4-[1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 11238716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).