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

C26H29Br3N2O4 — CID 23444886

IUPAC3,5-dibromo-2-[2-[4-[5-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESCCOCCn1cc(C2CCN(CCOc3c(Br)cc(Br)cc3C(=O)O)CC2)c2cc(Br)ccc21
InChIInChI=1S/C26H29Br3N2O4/c1-2-34-11-10-31-16-22(20-13-18(27)3-4-24(20)31)17-5-7-30(8-6-17)9-12-35-25-21(26(32)33)14-19(28)15-23(25)29/h3-4,13-17H,2,5-12H2,1H3,(H,32,33)
InChIKeyATXRPHCEPHCREN-UHFFFAOYSA-N
MW673.24 g/mol
LogP6.92
Rot. Bonds10

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

3,5-dibromo-2-[2-[4-[5-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (PubChem CID 23444886) has the molecular formula C26H29Br3N2O4 and a molecular weight of 673.24 g/mol. Its IUPAC name is 3,5-dibromo-2-[2-[4-[5-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-2-[2-[4-[5-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
PubChem CID23444886
Molecular FormulaC26H29Br3N2O4
Molecular Weight673.24 g/mol
Exact Mass669.97
IUPAC Name3,5-dibromo-2-[2-[4-[5-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
SMILESCCOCCn1cc(C2CCN(CCOc3c(Br)cc(Br)cc3C(=O)O)CC2)c2cc(Br)ccc21
InChIInChI=1S/C26H29Br3N2O4/c1-2-34-11-10-31-16-22(20-13-18(27)3-4-24(20)31)17-5-7-30(8-6-17)9-12-35-25-21(26(32)33)14-19(28)15-23(25)29/h3-4,13-17H,2,5-12H2,1H3,(H,32,33)
InChIKeyATXRPHCEPHCREN-UHFFFAOYSA-N
XLogP6.92
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.24
LogP ≤ 56.92
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-[5-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The IUPAC name of 3,5-dibromo-2-[2-[4-[5-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid (CID 23444886) is 3,5-dibromo-2-[2-[4-[5-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid.
What is the SMILES notation for 3,5-dibromo-2-[2-[4-[5-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The canonical SMILES for 3,5-dibromo-2-[2-[4-[5-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is CCOCCn1cc(C2CCN(CCOc3c(Br)cc(Br)cc3C(=O)O)CC2)c2cc(Br)ccc21.
What is the InChIKey of 3,5-dibromo-2-[2-[4-[5-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
The InChIKey is ATXRPHCEPHCREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Br3N2O4/c1-2-34-11-10-31-16-22(20-13-18(27)3-4-24(20)31)17-5-7-30(8-6-17)9-12-35-25-21(26(32)33)14-19(28)15-23(25)29/h3-4,13-17H,2,5-12H2,1H3,(H,32,33).
What are the key properties of 3,5-dibromo-2-[2-[4-[5-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid?
3,5-dibromo-2-[2-[4-[5-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid has a molecular weight of 673.24 g/mol, XLogP of 6.92, 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-[5-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid is sourced from PubChem (CID 23444886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).